[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

C21H32O3 — CID 134934918

IUPAC[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-14(22)24-21(23)13-10-18-16-8-7-15-6-4-5-11-19(15,2)17(16)9-12-20(18,21)3/h4-5,15-18,23H,6-13H2,1-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyFVZNQBCQXDHZCH-OGNRNXDYSA-N
MW332.48 g/mol
LogP4.45
Rot. Bonds1

About [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate

[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 134934918) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID134934918
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O3/c1-14(22)24-21(23)13-10-18-16-8-7-15-6-4-5-11-19(15,2)17(16)9-12-20(18,21)3/h4-5,15-18,23H,6-13H2,1-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1
InChIKeyFVZNQBCQXDHZCH-OGNRNXDYSA-N
XLogP4.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.45
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 [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(5R,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-prop-2-enyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 99572497
10,13-dimethyl-17-propyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 4675618
(5'S,8'R,9'R,10'S,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,17'-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene]
CID 11872550
[(1S)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 11877506
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-1,10,13-trimethyl-3-oxo-5,6,7,8,9,11,12,14,15,16-decahydro-4H-cyclopenta[a]phenanthren-17-yl] acetate
CID 134338068
(5S,8S,9R,10S,13R,14R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 125028116
(5S,10S,13R)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54300933
(10S,13S)-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 22849794
(8S,9S,10S,13R,14S,16R)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 54260042
(16R)-16-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 59742804
(2S)-2-[(5S,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 46872783
(1R)-1-[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 166517186

Frequently Asked Questions

What is the IUPAC name of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 134934918) is [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is FVZNQBCQXDHZCH-OGNRNXDYSA-N. The full InChI is InChI=1S/C21H32O3/c1-14(22)24-21(23)13-10-18-16-8-7-15-6-4-5-11-19(15,2)17(16)9-12-20(18,21)3/h4-5,15-18,23H,6-13H2,1-3H3/t15-,16-,17+,18+,19+,20+,21+/m1/s1.
What are the key properties of [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 332.48 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 134934918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).