[(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C32H48O3 — CID 99564953

IUPAC[(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@@H](CCC(=O)O[C@@H]1C[C@@H]2CC=C[C@@H]1C2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48O3/c1-20(7-12-30(34)35-29-18-21-5-4-6-22(29)17-21)26-10-11-27-25-9-8-23-19-24(33)13-15-31(23,2)28(25)14-16-32(26,27)3/h4,6,8,20-22,24-29,33H,5,7,9-19H2,1-3H3/t20-,21+,22+,24-,25-,26+,27-,28-,29+,31-,32+/m0/s1
InChIKeyARZPPTOMZUQGJG-RENAFADQSA-N
MW480.73 g/mol
LogP7.24
Rot. Bonds5

About [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

[(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 99564953) has the molecular formula C32H48O3 and a molecular weight of 480.73 g/mol. Its IUPAC name is [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Name[(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID99564953
Molecular FormulaC32H48O3
Molecular Weight480.73 g/mol
Exact Mass480.36
IUPAC Name[(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC[C@@H](CCC(=O)O[C@@H]1C[C@@H]2CC=C[C@@H]1C2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H48O3/c1-20(7-12-30(34)35-29-18-21-5-4-6-22(29)17-21)26-10-11-27-25-9-8-23-19-24(33)13-15-31(23,2)28(25)14-16-32(26,27)3/h4,6,8,20-22,24-29,33H,5,7,9-19H2,1-3H3/t20-,21+,22+,24-,25-,26+,27-,28-,29+,31-,32+/m0/s1
InChIKeyARZPPTOMZUQGJG-RENAFADQSA-N
XLogP7.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.73
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,8S,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11875337
methyl (4R)-4-[(3S,8S,9S,10R,13R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 144728985
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 175938369
(4R)-4-[(3S,8S,9S,10R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170356779
(4R)-4-[(3S,8S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 170370516
(4S)-4-[(3S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11900318
(6R)-6-[(3S,8R,9R,10R,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-one
CID 125031724
methyl (6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate
CID 69410887
(4R)-N-cyclobutyloxy-4-[(3S,8S,9S,10R,13R,14S,17R)-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-methylpentanamide
CID 169312276
decyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 141004354
(4R)-N-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-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-methylpentanamide
CID 169312682
(6R)-1-hydroxy-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-one
CID 70439472

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 99564953) is [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@@H](CCC(=O)O[C@@H]1C[C@@H]2CC=C[C@@H]1C2)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is ARZPPTOMZUQGJG-RENAFADQSA-N. The full InChI is InChI=1S/C32H48O3/c1-20(7-12-30(34)35-29-18-21-5-4-6-22(29)17-21)26-10-11-27-25-9-8-23-19-24(33)13-15-31(23,2)28(25)14-16-32(26,27)3/h4,6,8,20-22,24-29,33H,5,7,9-19H2,1-3H3/t20-,21+,22+,24-,25-,26+,27-,28-,29+,31-,32+/m0/s1.
What are the key properties of [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
[(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 480.73 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R)-6-bicyclo[3.2.1]oct-3-enyl] (4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 99564953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).