(6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

C24H35NO3 — CID 70182118

IUPAC(6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C/C(=C/OC(C)N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H35NO3/c1-14(26)19-5-6-20-18-11-16(13-28-15(2)25)22-12-17(27)7-9-24(22,4)21(18)8-10-23(19,20)3/h12-13,15,18-21H,5-11,25H2,1-4H3/b16-13-/t15?,18-,19+,20-,21-,23+,24+/m0/s1
InChIKeyLGACADBDBLDFBG-BEOFWBNPSA-N
MW385.55 g/mol
LogP4.54
Rot. Bonds3

About (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one

(6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 70182118) has the molecular formula C24H35NO3 and a molecular weight of 385.55 g/mol. Its IUPAC name is (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID70182118
Molecular FormulaC24H35NO3
Molecular Weight385.55 g/mol
Exact Mass385.26
IUPAC Name(6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILESCC(=O)[C@H]1CC[C@H]2[C@@H]3C/C(=C/OC(C)N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H35NO3/c1-14(26)19-5-6-20-18-11-16(13-28-15(2)25)22-12-17(27)7-9-24(22,4)21(18)8-10-23(19,20)3/h12-13,15,18-21H,5-11,25H2,1-4H3/b16-13-/t15?,18-,19+,20-,21-,23+,24+/m0/s1
InChIKeyLGACADBDBLDFBG-BEOFWBNPSA-N
XLogP4.54
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7059605
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163196495
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5994
(8S,9R,10S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 71200542
(8S,9R,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163070290
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;methanol
CID 174862256
[2-[6-(dibromomethylidene)-10,13-dimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 3746601
(6S,8R,9R,10R,13S,14R,17R)-17-acetyl-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 125035519
[(6S,8R,9R,10R,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] acetate
CID 124921336
10,13-dimethyl-17-[(E)-pent-2-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 20713612
(6Z,8S,9S,10R,13S,14S,17R)-6-ethylidene-17-[(2S)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 153496301
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124936531

Frequently Asked Questions

What is the IUPAC name of (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 70182118) is (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is CC(=O)[C@H]1CC[C@H]2[C@@H]3C/C(=C/OC(C)N)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is LGACADBDBLDFBG-BEOFWBNPSA-N. The full InChI is InChI=1S/C24H35NO3/c1-14(26)19-5-6-20-18-11-16(13-28-15(2)25)22-12-17(27)7-9-24(22,4)21(18)8-10-23(19,20)3/h12-13,15,18-21H,5-11,25H2,1-4H3/b16-13-/t15?,18-,19+,20-,21-,23+,24+/m0/s1.
What are the key properties of (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 385.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8S,9S,10R,13S,14S,17S)-17-acetyl-6-(1-aminoethoxymethylidene)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70182118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).