[(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H40O5 — CID 87277334

IUPAC[(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C([C@H](C)CCC=O)=CCC4C3[C@H](OC(C)=O)C[C@@H]2C1
InChIInChI=1S/C28H40O5/c1-17(7-6-14-29)22-8-9-23-26-24(11-13-28(22,23)5)27(4)12-10-21(32-18(2)30)15-20(27)16-25(26)33-19(3)31/h8,11,14,17,20-21,23,25-26H,6-7,9-10,12-13,15-16H2,1-5H3/t17-,20+,21-,23?,25-,26?,27+,28-/m1/s1
InChIKeyOSLMDXQOKYSUJE-XSOQCSQSSA-N
MW456.62 g/mol
LogP5.57
Rot. Bonds6

About [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 87277334) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID87277334
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C([C@H](C)CCC=O)=CCC4C3[C@H](OC(C)=O)C[C@@H]2C1
InChIInChI=1S/C28H40O5/c1-17(7-6-14-29)22-8-9-23-26-24(11-13-28(22,23)5)27(4)12-10-21(32-18(2)30)15-20(27)16-25(26)33-19(3)31/h8,11,14,17,20-21,23,25-26H,6-7,9-10,12-13,15-16H2,1-5H3/t17-,20+,21-,23?,25-,26?,27+,28-/m1/s1
InChIKeyOSLMDXQOKYSUJE-XSOQCSQSSA-N
XLogP5.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

methyl 4-(3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
CID 77398033
[(3S,6S,10S,13S,17E)-6-acetyloxy-10,13-dimethyl-17-(1-oxopropan-2-ylidene)-1,2,3,4,5,6,7,8,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922818
[(4S,7aS)-1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 143727779
methyl (4R)-4-[(3R,7R,14S)-3,7-diacetyloxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 144713980
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
[(3aR,4S,7aS)-7a-methyl-1-[(2S)-1-oxopropan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10800694
[(3R,5S,8S,10S,13S,14S,17R)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125031824
[(2R,4aS,5S,6S,7R,8aS)-7-acetyloxy-4a,5-dimethyl-6-pentan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl] acetate
CID 170212442
[(3R,5S,8R,10S,13S,14R)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125028275
methyl (4R)-4-[(3S,5R,8S,10S,13R,14S,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 66657128
[(3R,5S,8S,10S,13S,14S)-17-acetyl-10,13,16-trimethyl-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124522763
(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 87277334) is [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@]2(C)C3=CC[C@]4(C)C([C@H](C)CCC=O)=CCC4C3[C@H](OC(C)=O)C[C@@H]2C1.
What is the InChIKey of [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OSLMDXQOKYSUJE-XSOQCSQSSA-N. The full InChI is InChI=1S/C28H40O5/c1-17(7-6-14-29)22-8-9-23-26-24(11-13-28(22,23)5)27(4)12-10-21(32-18(2)30)15-20(27)16-25(26)33-19(3)31/h8,11,14,17,20-21,23,25-26H,6-7,9-10,12-13,15-16H2,1-5H3/t17-,20+,21-,23?,25-,26?,27+,28-/m1/s1.
What are the key properties of [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 456.62 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R,10S,13S)-7-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 87277334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).