2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate

C27H42O4 — CID 56978940

IUPAC2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate
SMILESCC(=O)OCCC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(CCOC(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C27H42O4/c1-18(28)30-15-11-20-9-13-27(4)22(17-20)5-7-23-24-8-6-21(12-16-31-19(2)29)26(24,3)14-10-25(23)27/h5,20-21,23-25H,6-17H2,1-4H3/t20?,21?,23-,24-,25+,26+,27-/m0/s1
InChIKeyNRQYWADIDJUJHM-BXLDCKRXSA-N
MW430.63 g/mol
LogP6.09
Rot. Bonds6

About 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate

2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate (PubChem CID 56978940) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate
PubChem CID56978940
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate
SMILESCC(=O)OCCC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(CCOC(C)=O)CC[C@@H]32)C1
InChIInChI=1S/C27H42O4/c1-18(28)30-15-11-20-9-13-27(4)22(17-20)5-7-23-24-8-6-21(12-16-31-19(2)29)26(24,3)14-10-25(23)27/h5,20-21,23-25H,6-17H2,1-4H3/t20?,21?,23-,24-,25+,26+,27-/m0/s1
InChIKeyNRQYWADIDJUJHM-BXLDCKRXSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate with MolForge

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Related Compounds

[(3S,8S,9S,10R,13S,14S,17R)-17-(methoxymethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154369663
10,13-dimethyl-17-(5-methylhept-6-enyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 156897262
1-[(3S,8S,9S,10R,13S,14R,17R)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 162958158
ethyl 4-[(3S,8S,9S,10R,13R,14S,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]butanoate
CID 167242869
[(8S,10R,13R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl acetate
CID 163697219
ethane;ethyl 4-[3-[(Z)-but-2-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
CID 142957386
2-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-trimethylsilyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy-trimethylsilane
CID 91696580
[(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-methylbut-2-enoate
CID 171154011
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-2-methylbut-2-enoate
CID 126418247
pentyl [(3S,10R,13R)-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanylformate
CID 135639764
ethane;(8S)-3-ethyl-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 154673167
4-[(10R,13R,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]-N,N-dimethylbutanamide
CID 143163370

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate?
The IUPAC name of 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate (CID 56978940) is 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate?
The canonical SMILES for 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate is CC(=O)OCCC1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(CCOC(C)=O)CC[C@@H]32)C1.
What is the InChIKey of 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate?
The InChIKey is NRQYWADIDJUJHM-BXLDCKRXSA-N. The full InChI is InChI=1S/C27H42O4/c1-18(28)30-15-11-20-9-13-27(4)22(17-20)5-7-23-24-8-6-21(12-16-31-19(2)29)26(24,3)14-10-25(23)27/h5,20-21,23-25H,6-17H2,1-4H3/t20?,21?,23-,24-,25+,26+,27-/m0/s1.
What are the key properties of 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate?
2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate has a molecular weight of 430.63 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,9R,10R,13R,14S)-17-(2-acetyloxyethyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate is sourced from PubChem (CID 56978940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).