[(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

C30H46O2 — CID 170082031

IUPAC[(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]2(C)[C@@H]([C@H](C)/C=C\C=C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H46O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h8-11,21,23-27H,7,12-19H2,1-6H3/b10-8-/t21-,23-,24+,25-,26+,27?,29+,30-/m1/s1
InChIKeyNUBLIXLVGWZSCN-FULFIPEDSA-N
MW438.70 g/mol
LogP8.05
Rot. Bonds5

About [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate

[(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 170082031) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
PubChem CID170082031
Molecular FormulaC30H46O2
Molecular Weight438.70 g/mol
Exact Mass438.35
IUPAC Name[(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]2(C)[C@@H]([C@H](C)/C=C\C=C(C)C)CC[C@@H]32)C1
InChIInChI=1S/C30H46O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h8-11,21,23-27H,7,12-19H2,1-6H3/b10-8-/t21-,23-,24+,25-,26+,27?,29+,30-/m1/s1
InChIKeyNUBLIXLVGWZSCN-FULFIPEDSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] butanoate
CID 170082625
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3E)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 170082005
[10,13-dimethyl-17-(5-methylhex-4-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 163084167
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 86159635
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-propanoyloxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
CID 124899343
[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 6-bromohexanoate
CID 67855560
[17-[1-(diethylamino)-1-oxopropan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 4043315
[(1S)-1-[(3S,8R,9S,10R,13S,14S,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]azanium
CID 11943939

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
The IUPAC name of [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (CID 170082031) is [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.
What is the SMILES notation for [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
The canonical SMILES for [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3C2CC[C@]2(C)[C@@H]([C@H](C)/C=C\C=C(C)C)CC[C@@H]32)C1.
What is the InChIKey of [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
The InChIKey is NUBLIXLVGWZSCN-FULFIPEDSA-N. The full InChI is InChI=1S/C30H46O2/c1-7-28(31)32-23-15-17-29(5)22(19-23)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)30(26,6)18-16-27(24)29/h8-11,21,23-27H,7,12-19H2,1-6H3/b10-8-/t21-,23-,24+,25-,26+,27?,29+,30-/m1/s1.
What are the key properties of [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
[(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 438.70 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,3Z)-6-methylhepta-3,5-dien-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 170082031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).