Calyculin A
Thuốc Gốc
Small Molecule
CAS: 101932-71-2
CTHH: C50H81N4O15P
PTK: 1009.1697
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C50H81N4O15P
Phân tử khối
1009.1697
Monoisotopic mass
1008.543604454
InChI
InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31-,33+,34+,35+,37-,38-,39-,40-,41-,42+,43-,44-,45+,46+,50+/m0/s1
InChI Key
InChIKey=FKAWLXNLHHIHLA-UWOGDOESSA-N
IUPAC Name
{[(2R,3S,5R,7S,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13E)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxy}phosphonic acid
Traditional IUPAC Name
[(2R,3S,5R,7S,8R,9S)-2-[(1S,3S,4R,5R,6R,7E,9E,11E,13E)-14-cyano-3,5-dihydroxy-1-methoxy-4,6,8,9,13-pentamethyltetradeca-7,9,11,13-tetraen-1-yl]-7-[(2E)-3-{2-[(2S)-4-[(2S,3S,4S)-4-(dimethylamino)-2,3-dihydroxy-5-methoxypentanamido]butan-2-yl]-1,3-oxazol-4-yl}prop-2-en-1-yl]-9-hydroxy-4,4,8-trimethyl-1,6-dioxaspiro[4.5]decan-3-yl]oxyphosphonic acid
SMILES
COC[C@H](N(C)C)[C@H](O)[C@H](O)C(=O)NCC[C@H](C)C1=NC(=CO1)\C=C\C[C@@H]1O[C@@]2(O[C@H]([C@@H](OC)C[C@H](O)[C@@H](C)[C@H](O)[C@H](C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)[C@@H](OP(O)(O)=O)C2(C)C)C[C@H](O)[C@H]1C
Độ hòa tan
2.49e-01 g/l
logP
1.77
logS
-3.6
pKa (strongest acidic)
1.15
pKa (Strongest Basic)
8.22
PSA
286.99 Å2
Refractivity
267.1 m3·mol-1
Polarizability
108.44 Å3
Rotatable Bond Count
26
H Bond Acceptor Count
16
H Bond Donor Count
8
Physiological Charge
-1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
KEGG Compound
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