[(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate

C28H44O4 — CID 22804290

IUPAC[(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@]12CCCC[C@H]1CCC1=C3CC[C@H]([C@H](C)OC(=O)C(C)(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H44O4/c1-18(32-25(30)26(3,4)5)22-12-13-23-21-11-10-20-9-7-8-15-28(20,17-31-19(2)29)24(21)14-16-27(22,23)6/h18,20,22,24H,7-17H2,1-6H3/t18-,20-,22+,24-,27+,28+/m0/s1
InChIKeyIVPOZOCDYPSSSS-YGHOSOKCSA-N
MW444.66 g/mol
LogP6.62
Rot. Bonds4

About [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate

[(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 22804290) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
PubChem CID22804290
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name[(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(=O)OC[C@]12CCCC[C@H]1CCC1=C3CC[C@H]([C@H](C)OC(=O)C(C)(C)C)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C28H44O4/c1-18(32-25(30)26(3,4)5)22-12-13-23-21-11-10-20-9-7-8-15-28(20,17-31-19(2)29)24(21)14-16-27(22,23)6/h18,20,22,24H,7-17H2,1-6H3/t18-,20-,22+,24-,27+,28+/m0/s1
InChIKeyIVPOZOCDYPSSSS-YGHOSOKCSA-N
XLogP6.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

1-[(9S,10R,13R,17S)-10-(hydroxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
CID 70602423
(4R)-4-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 18652176
1-[(9S,10S,13R,17S)-10-(hydroxymethyl)-13-methyl-9,11,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
CID 88826033
(4R)-4-[(5S,9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 22296403
[(1S)-1-[(3S,8R,9S,10R,13R,14S,17S)-3-acetyloxy-10-(acetyloxymethyl)-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 70616498
(3R,6R)-6-[(9R,10S,13R,17R)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-4-ene-1,1,1-triol
CID 141282586
[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363425
[(1S)-1-[(5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate
CID 22804265
(3R,9R,10S,13R,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166155048
(3R,5S,9R,10S,13S,17S)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125030030
(3S,9R,10S,13R,17R)-17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57377680
1-[(8R,9S,10S,13R,14R,17S)-10-formyl-14-hydroxy-13-methyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl 2,2-dimethylpropanoate
CID 88810816

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate (CID 22804290) is [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate is CC(=O)OC[C@]12CCCC[C@H]1CCC1=C3CC[C@H]([C@H](C)OC(=O)C(C)(C)C)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
The InChIKey is IVPOZOCDYPSSSS-YGHOSOKCSA-N. The full InChI is InChI=1S/C28H44O4/c1-18(32-25(30)26(3,4)5)22-12-13-23-21-11-10-20-9-7-8-15-28(20,17-31-19(2)29)24(21)14-16-27(22,23)6/h18,20,22,24H,7-17H2,1-6H3/t18-,20-,22+,24-,27+,28+/m0/s1.
What are the key properties of [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate?
[(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 444.66 g/mol, XLogP of 6.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5S,9S,10R,13R,17S)-10-(acetyloxymethyl)-13-methyl-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 22804290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).