1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

C22H34O3 — CID 134990987

IUPAC1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15-17,19,24-25H,5-7,9-12H2,1-4H3/t13-,15+,16+,17+,19-,20-,21-,22-/m0/s1
InChIKeyRTLDIGDDKDWOPF-BDJHZJEOSA-N
MW346.51 g/mol
LogP3.88
Rot. Bonds1

About 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone

1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 134990987) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID134990987
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILESCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]21C
InChIInChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15-17,19,24-25H,5-7,9-12H2,1-4H3/t13-,15+,16+,17+,19-,20-,21-,22-/m0/s1
InChIKeyRTLDIGDDKDWOPF-BDJHZJEOSA-N
XLogP3.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone with MolForge

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Related Compounds

[(3R,5S,8S,10S,13S,14R,16R,17R)-17-acetyl-17-hydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] 3-iodobenzoate
CID 124894731
[2-[(5R,8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 70503466
[2-[(5S,10S,13S,16R,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 135638962
(3R,5R,8S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;(3R,5R,8S,10S,13S,14S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 159593866
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752
1-[(3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99601838
1-[(3R,5S,8S,9S,10S,11R,13S,14S,16R,17R)-3,11,17-trihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 7213433
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
1-[(3R,8R,9S,10R,13S,14S,16R,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568425
1-[(5S,8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 102093799
methyl (4R)-4-[(3R,5R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 118085170
methyl (4S)-4-[(3R,5R,8R,10S,13R,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124898971

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The IUPAC name of 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone (CID 134990987) is 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone.
What is the SMILES notation for 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The canonical SMILES for 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is CC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@@]21C.
What is the InChIKey of 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
The InChIKey is RTLDIGDDKDWOPF-BDJHZJEOSA-N. The full InChI is InChI=1S/C22H34O3/c1-13-11-19-17-6-5-15-12-16(24)7-9-20(15,3)18(17)8-10-21(19,4)22(13,25)14(2)23/h8,13,15-17,19,24-25H,5-7,9-12H2,1-4H3/t13-,15+,16+,17+,19-,20-,21-,22-/m0/s1.
What are the key properties of 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone?
1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 346.51 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5R,8S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 134990987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).