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

C31H50O2 — CID 15786254

IUPACmethyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H50O2/c1-20(2)22-10-11-25-24(28(22,5)16-15-27(32)33-9)14-17-31(8)26-13-12-23(21(3)4)29(26,6)18-19-30(25,31)7/h14,21-23,25-26H,1,10-13,15-19H2,2-9H3/t22-,23+,25+,26+,28-,29+,30+,31-/m0/s1
InChIKeyBDDXSALGPIOQII-RSUIOEQVSA-N
MW454.74 g/mol
LogP8.37
Rot. Bonds5

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

methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate (PubChem CID 15786254) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
PubChem CID15786254
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Namemethyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C31H50O2/c1-20(2)22-10-11-25-24(28(22,5)16-15-27(32)33-9)14-17-31(8)26-13-12-23(21(3)4)29(26,6)18-19-30(25,31)7/h14,21-23,25-26H,1,10-13,15-19H2,2-9H3/t22-,23+,25+,26+,28-,29+,30+,31-/m0/s1
InChIKeyBDDXSALGPIOQII-RSUIOEQVSA-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,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
The IUPAC name of methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate (CID 15786254) is methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate is C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@@]3(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]23C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
The InChIKey is BDDXSALGPIOQII-RSUIOEQVSA-N. The full InChI is InChI=1S/C31H50O2/c1-20(2)22-10-11-25-24(28(22,5)16-15-27(32)33-9)14-17-31(8)26-13-12-23(21(3)4)29(26,6)18-19-30(25,31)7/h14,21-23,25-26H,1,10-13,15-19H2,2-9H3/t22-,23+,25+,26+,28-,29+,30+,31-/m0/s1.
What are the key properties of methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate?
methyl 3-[(3S,4S,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-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,8S,9R,10S,13R,14R,17R)-4,8,9,13-tetramethyl-17-propan-2-yl-3-prop-1-en-2-yl-2,3,7,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-4-yl]propanoate is sourced from PubChem (CID 15786254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).