(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C27H32O3 — CID 10787419

IUPAC(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCOc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H32O3/c1-3-29-25-16-22-19(15-24(25)30-17-18-7-5-4-6-8-18)9-10-21-20(22)13-14-27(2)23(21)11-12-26(27)28/h4-8,15-16,20-21,23H,3,9-14,17H2,1-2H3/t20-,21+,23-,27-/m0/s1
InChIKeyNULLVRPYBQTEPV-VBXWPYOKSA-N
MW404.55 g/mol
LogP6.09
Rot. Bonds5

About (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 10787419) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID10787419
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCCOc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C27H32O3/c1-3-29-25-16-22-19(15-24(25)30-17-18-7-5-4-6-8-18)9-10-21-20(22)13-14-27(2)23(21)11-12-26(27)28/h4-8,15-16,20-21,23H,3,9-14,17H2,1-2H3/t20-,21+,23-,27-/m0/s1
InChIKeyNULLVRPYBQTEPV-VBXWPYOKSA-N
XLogP6.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-2-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 23636241
(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-2-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91213641
[(13S)-2-ethoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
CID 16754550
(8R,9S,13S,14S)-2-(4-hydroxypentyl)-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 91125285
(8R,9S,13S,14S)-2-ethyl-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-thione
CID 46197573
(8S,9S,13S,14S,17E)-2-ethyl-17-ethylidene-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 53363546
(8S,9S,13S,14R)-3-ethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 51676413
(2,13-dimethyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) benzoate
CID 571429
(8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one;propanoic acid
CID 70249136
(8S,9R,13S,14S)-3-methoxy-2,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 124837092
(8R,9S,13S,14S)-1,3-diethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 22803858
(8R,9S,13S,14S,17S)-2-(2-methoxyethoxy)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 66858518

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 10787419) is (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CCOc1cc2c(cc1OCc1ccccc1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is NULLVRPYBQTEPV-VBXWPYOKSA-N. The full InChI is InChI=1S/C27H32O3/c1-3-29-25-16-22-19(15-24(25)30-17-18-7-5-4-6-8-18)9-10-21-20(22)13-14-27(2)23(21)11-12-26(27)28/h4-8,15-16,20-21,23H,3,9-14,17H2,1-2H3/t20-,21+,23-,27-/m0/s1.
What are the key properties of (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 404.55 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-2-ethoxy-13-methyl-3-phenylmethoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 10787419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).