12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one

C35H36N2O3 — CID 135036153

IUPAC12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1c2ccccc2n2c(=O)n(C)c3ccccc3c12
InChIInChI=1S/C35H36N2O3/c1-34-18-16-24-23-15-13-22(40-3)20-21(23)12-14-25(24)28(34)17-19-35(34,39)31-26-8-4-7-11-30(26)37-32(31)27-9-5-6-10-29(27)36(2)33(37)38/h4-11,13,15,20,24-25,28,39H,12,14,16-19H2,1-3H3/t24-,25-,28+,34+,35-/m1/s1
InChIKeyOSJCKZFPAHPDKM-WMYCIEESSA-N
MW532.68 g/mol
LogP6.70
Rot. Bonds2

About 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one

12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one (PubChem CID 135036153) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one.

Molecular Properties

Compound Name12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one
PubChem CID135036153
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Name12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1c2ccccc2n2c(=O)n(C)c3ccccc3c12
InChIInChI=1S/C35H36N2O3/c1-34-18-16-24-23-15-13-22(40-3)20-21(23)12-14-25(24)28(34)17-19-35(34,39)31-26-8-4-7-11-30(26)37-32(31)27-9-5-6-10-29(27)36(2)33(37)38/h4-11,13,15,20,24-25,28,39H,12,14,16-19H2,1-3H3/t24-,25-,28+,34+,35-/m1/s1
InChIKeyOSJCKZFPAHPDKM-WMYCIEESSA-N
XLogP6.70
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one with MolForge

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Related Compounds

(8R,9S,13S,14S,17S)-17-[(2,6-dimethylphenyl)iminomethyl]-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 10251413
(8R,9S,13S,14S)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
methyl 3-[(8R,9S,13S,14S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]prop-2-ynoate
CID 100993843
[(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]methanol
CID 70474911
(8R,9S,13R,14S,16E)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 71524608
(8S,9S,13S,14S,16Z)-16-hydroxyimino-3-methoxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 98574317
(4aR,4bR,10bS,12aS)-8-methoxy-12a-methyl-4,4a,4b,5,6,10b,11,12-octahydronaphtho[1,2-h]isothiochromen-1-one
CID 165366984
CID 100937382
CID 100937382

Frequently Asked Questions

What is the IUPAC name of 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one?
The IUPAC name of 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one (CID 135036153) is 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one.
What is the SMILES notation for 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one?
The canonical SMILES for 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1c2ccccc2n2c(=O)n(C)c3ccccc3c12.
What is the InChIKey of 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one?
The InChIKey is OSJCKZFPAHPDKM-WMYCIEESSA-N. The full InChI is InChI=1S/C35H36N2O3/c1-34-18-16-24-23-15-13-22(40-3)20-21(23)12-14-25(24)28(34)17-19-35(34,39)31-26-8-4-7-11-30(26)37-32(31)27-9-5-6-10-29(27)36(2)33(37)38/h4-11,13,15,20,24-25,28,39H,12,14,16-19H2,1-3H3/t24-,25-,28+,34+,35-/m1/s1.
What are the key properties of 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one?
12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one has a molecular weight of 532.68 g/mol, XLogP of 6.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-5-methylindolo[1,2-c]quinazolin-6-one is sourced from PubChem (CID 135036153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).