(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

C24H33NO4 — CID 10644630

IUPAC(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCOc1ccc2c(c1)C(=O)[C@H](CN1CCOCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H33NO4/c1-24-8-7-17-16-4-3-15(28-2)13-18(16)23(27)19(14-25-9-11-29-12-10-25)22(17)20(24)5-6-21(24)26/h3-4,13,17,19-22,26H,5-12,14H2,1-2H3/t17-,19-,20+,21+,22+,24+/m1/s1
InChIKeyHRIWWRPFIZPGCI-BRLGVPGMSA-N
MW399.53 g/mol
LogP3.11
Rot. Bonds3

About (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one

(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (PubChem CID 10644630) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

Compound Name(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
PubChem CID10644630
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one
SMILESCOc1ccc2c(c1)C(=O)[C@H](CN1CCOCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C24H33NO4/c1-24-8-7-17-16-4-3-15(28-2)13-18(16)23(27)19(14-25-9-11-29-12-10-25)22(17)20(24)5-6-21(24)26/h3-4,13,17,19-22,26H,5-12,14H2,1-2H3/t17-,19-,20+,21+,22+,24+/m1/s1
InChIKeyHRIWWRPFIZPGCI-BRLGVPGMSA-N
XLogP3.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The IUPAC name of (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one (CID 10644630) is (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one.
What is the SMILES notation for (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The canonical SMILES for (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is COc1ccc2c(c1)C(=O)[C@H](CN1CCOCC1)[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
The InChIKey is HRIWWRPFIZPGCI-BRLGVPGMSA-N. The full InChI is InChI=1S/C24H33NO4/c1-24-8-7-17-16-4-3-15(28-2)13-18(16)23(27)19(14-25-9-11-29-12-10-25)22(17)20(24)5-6-21(24)26/h3-4,13,17,19-22,26H,5-12,14H2,1-2H3/t17-,19-,20+,21+,22+,24+/m1/s1.
What are the key properties of (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one?
(7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one has a molecular weight of 399.53 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R,9S,13S,14S,17S)-17-hydroxy-3-methoxy-13-methyl-7-(morpholin-4-ylmethyl)-8,9,11,12,14,15,16,17-octahydro-7H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 10644630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).