[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C28H48O4 — CID 163417898

IUPAC[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@@H]1C2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@H]3[C@]2(C)[C@@H]1O
InChIInChI=1S/C28H48O4/c1-7-20-22-16-19(32-18(3)30)10-13-27(22,5)24-11-14-26(4)21(17(2)12-15-29)8-9-23(26)28(24,6)25(20)31/h17,19-25,29,31H,7-16H2,1-6H3/t17-,19-,20-,21-,22?,23-,24-,25-,26-,27+,28+/m1/s1
InChIKeyAFZSTCJXULWOQE-GVFVPXOASA-N
MW448.69 g/mol
LogP5.59
Rot. Bonds5

About [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163417898) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163417898
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@@H]1C2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@H]3[C@]2(C)[C@@H]1O
InChIInChI=1S/C28H48O4/c1-7-20-22-16-19(32-18(3)30)10-13-27(22,5)24-11-14-26(4)21(17(2)12-15-29)8-9-23(26)28(24,6)25(20)31/h17,19-25,29,31H,7-16H2,1-6H3/t17-,19-,20-,21-,22?,23-,24-,25-,26-,27+,28+/m1/s1
InChIKeyAFZSTCJXULWOQE-GVFVPXOASA-N
XLogP5.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-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 148534177
(3R)-3-[(3R,6R,7R,10S,13R,17R)-3-acetyloxy-6-ethyl-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 139317899
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-3-acetyloxy-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158325505
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145089785
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159196400
[(3R,6R,7R,9S,14S,17R)-7-acetyloxy-17-[(2R)-1-cyanopropan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369706
[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-yl] acetate
CID 155358735
methyl (3R)-3-[(4S,5R,6R,11R,12R,13S,15R,18S)-11,15-diacetyloxy-12-ethyl-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]butanoate
CID 129023313
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(E,2R)-7-cyanohept-6-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369053
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-(2-hydroxyethyl)-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 141307650
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70183191
methyl (4R)-4-[(3R,5S,6R,8R,9S,10S,12S,13R,14S,17R)-3-acetyloxy-6-ethyl-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 137365090

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 163417898) is [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC[C@@H]1C2C[C@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCO)CC[C@H]3[C@]2(C)[C@@H]1O.
What is the InChIKey of [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is AFZSTCJXULWOQE-GVFVPXOASA-N. The full InChI is InChI=1S/C28H48O4/c1-7-20-22-16-19(32-18(3)30)10-13-27(22,5)24-11-14-26(4)21(17(2)12-15-29)8-9-23(26)28(24,6)25(20)31/h17,19-25,29,31H,7-16H2,1-6H3/t17-,19-,20-,21-,22?,23-,24-,25-,26-,27+,28+/m1/s1.
What are the key properties of [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 448.69 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R,7R,8S,9R,10S,13R,14R,17R)-6-ethyl-7-hydroxy-17-[(2R)-4-hydroxybutan-2-yl]-8,10,13-trimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163417898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).