methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate

C31H50O2 — CID 162909071

IUPACmethyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23-,24-,25+,27+,28+,29-,30+,31+/m0/s1
InChIKeyQSMKZPFEDLONIK-JGVFXOJGSA-N
MW454.74 g/mol
LogP8.37
Rot. Bonds5

About methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate

methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate (PubChem CID 162909071) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
PubChem CID162909071
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Namemethyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIInChI=1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23-,24-,25+,27+,28+,29-,30+,31+/m0/s1
InChIKeyQSMKZPFEDLONIK-JGVFXOJGSA-N
XLogP8.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate with MolForge

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Related Compounds

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(5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
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Argyrophilic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate (CID 162909071) is methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate is C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@](C)(CCC(=O)OC)[C@H](C(=C)C)CC[C@]43C)[C@@H]12.
What is the InChIKey of methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
The InChIKey is QSMKZPFEDLONIK-JGVFXOJGSA-N. The full InChI is InChI=1S/C31H50O2/c1-20(2)22-12-15-28(5)18-19-30(7)24(27(22)28)10-11-25-29(6,16-14-26(32)33-9)23(21(3)4)13-17-31(25,30)8/h22-25,27H,1,3,10-19H2,2,4-9H3/t22-,23-,24-,25+,27+,28+,29-,30+,31+/m0/s1.
What are the key properties of methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate has a molecular weight of 454.74 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,4S,5R,8S,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate is sourced from PubChem (CID 162909071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).