(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C30H38O4 — CID 67626093

IUPAC(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C30H38O4/c1-5-34-18-30(33-4)15-14-27-25-12-10-22-16-23(32)11-13-24(22)28(25)26(17-29(27,30)3)21-8-6-20(7-9-21)19(2)31/h6-9,16,25-27H,5,10-15,17-18H2,1-4H3/t25-,26+,27-,29-,30+/m0/s1
InChIKeyWUSNAXUFDNHDSG-ONBAZCQBSA-N
MW462.63 g/mol
LogP6.21
Rot. Bonds6

About (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 67626093) has the molecular formula C30H38O4 and a molecular weight of 462.63 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID67626093
Molecular FormulaC30H38O4
Molecular Weight462.63 g/mol
Exact Mass462.28
IUPAC Name(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C
InChIInChI=1S/C30H38O4/c1-5-34-18-30(33-4)15-14-27-25-12-10-22-16-23(32)11-13-24(22)28(25)26(17-29(27,30)3)21-8-6-20(7-9-21)19(2)31/h6-9,16,25-27H,5,10-15,17-18H2,1-4H3/t25-,26+,27-,29-,30+/m0/s1
InChIKeyWUSNAXUFDNHDSG-ONBAZCQBSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.63
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 67626093) is (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCOC[C@]1(OC)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]21C.
What is the InChIKey of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is WUSNAXUFDNHDSG-ONBAZCQBSA-N. The full InChI is InChI=1S/C30H38O4/c1-5-34-18-30(33-4)15-14-27-25-12-10-22-16-23(32)11-13-24(22)28(25)26(17-29(27,30)3)21-8-6-20(7-9-21)19(2)31/h6-9,16,25-27H,5,10-15,17-18H2,1-4H3/t25-,26+,27-,29-,30+/m0/s1.
What are the key properties of (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 462.63 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,13S,14S,17S)-11-(4-acetylphenyl)-17-(ethoxymethyl)-17-methoxy-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 67626093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).