[(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

C24H36O2 — CID 99572497

IUPAC[(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
SMILESC=CC[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36O2/c1-5-13-24(26-17(2)25)16-12-21-19-10-9-18-8-6-7-14-22(18,3)20(19)11-15-23(21,24)4/h5-7,18-21H,1,8-16H2,2-4H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyORIMLGKYXLWGDN-IWMXCVPLSA-N
MW356.55 g/mol
LogP6.07
Rot. Bonds3

About [(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

[(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 (PubChem CID 99572497) has the molecular formula C24H36O2 and a molecular weight of 356.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID99572497
Molecular FormulaC24H36O2
Molecular Weight356.55 g/mol
Exact Mass356.27
IUPAC Name[(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
SMILESC=CC[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@@H]4CC=CC[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C24H36O2/c1-5-13-24(26-17(2)25)16-12-21-19-10-9-18-8-6-7-14-22(18,3)20(19)11-15-23(21,24)4/h5-7,18-21H,1,8-16H2,2-4H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1
InChIKeyORIMLGKYXLWGDN-IWMXCVPLSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
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,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
(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
(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
[(3R,5S,8R,9R,10S,13R,14R,17R)-17-acetyloxy-17-ethenyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 125031098
(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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CC[C@]1(OC(C)=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 [(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?
The InChIKey is ORIMLGKYXLWGDN-IWMXCVPLSA-N. The full InChI is InChI=1S/C24H36O2/c1-5-13-24(26-17(2)25)16-12-21-19-10-9-18-8-6-7-14-22(18,3)20(19)11-15-23(21,24)4/h5-7,18-21H,1,8-16H2,2-4H3/t18-,19+,20-,21-,22-,23-,24-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 356.55 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 99572497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).