1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H34O3 — CID 71108123

IUPAC1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCO[C@@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C22H34O3/c1-14(23)17-7-8-18-16-6-5-15-13-22(24,25-4)12-11-20(15,2)19(16)9-10-21(17,18)3/h5,16-19,24H,6-13H2,1-4H3/t16-,17+,18-,19-,20-,21+,22-/m0/s1
InChIKeyNTFIJKKAZWCJLQ-VUIPWDCGSA-N
MW346.51 g/mol
LogP4.49
Rot. Bonds2

About 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 71108123) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID71108123
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCO[C@@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C22H34O3/c1-14(23)17-7-8-18-16-6-5-15-13-22(24,25-4)12-11-20(15,2)19(16)9-10-21(17,18)3/h5,16-19,24H,6-13H2,1-4H3/t16-,17+,18-,19-,20-,21+,22-/m0/s1
InChIKeyNTFIJKKAZWCJLQ-VUIPWDCGSA-N
XLogP4.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

1-[(8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 67436653
1-[(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-3-[(4-methylphenyl)methoxy]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140692527
1-[(8R,9S,10R,13S,14R,17R)-10,13-dimethylspiro[1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl]ethanone
CID 124898831
1-[3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 90189076
1-[(3S,10R,13S,17S)-3-[(4-ethoxyphenyl)methoxy]-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 140692566
1-[(3R,8R,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162915821
1-[(3S,13S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819576
1-(10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 578951
1-[(10R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 148819580
1-[(3R,8R,9R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 10686918
(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;[(3R,10R,13S)-3-hydroxy-10,13-dimethyl-17-oxo-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 87141259
actinium;1-(3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanone
CID 20593833

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 71108123) is 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CO[C@@]1(O)CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is NTFIJKKAZWCJLQ-VUIPWDCGSA-N. The full InChI is InChI=1S/C22H34O3/c1-14(23)17-7-8-18-16-6-5-15-13-22(24,25-4)12-11-20(15,2)19(16)9-10-21(17,18)3/h5,16-19,24H,6-13H2,1-4H3/t16-,17+,18-,19-,20-,21+,22-/m0/s1.
What are the key properties of 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 346.51 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-3-methoxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 71108123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).