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

C37H60O5 — CID 46226715

IUPAC[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@@H]2C(=C[C@H](OC)[C@@H]3[C@@]2(C)CC[C@]2(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)CC)CC[C@@]32C)C1(C)C
InChIInChI=1S/C37H60O5/c1-12-31(38)41-25(20-23(3)4)21-24(5)26-16-17-37(10)33-29(40-11)22-28-27(35(33,8)18-19-36(26,37)9)14-15-30(34(28,6)7)42-32(39)13-2/h20,22,24-27,29-30,33H,12-19,21H2,1-11H3/t24-,25+,26-,27-,29+,30+,33-,35+,36-,37+/m1/s1
InChIKeyAWNTXQYICZDMRC-JKWOFDDZSA-N
MW584.88 g/mol
LogP8.85
Rot. Bonds9

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

[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (PubChem CID 46226715) has the molecular formula C37H60O5 and a molecular weight of 584.88 g/mol. Its IUPAC name is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.

Molecular Properties

Compound Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
PubChem CID46226715
Molecular FormulaC37H60O5
Molecular Weight584.88 g/mol
Exact Mass584.44
IUPAC Name[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate
SMILESCCC(=O)O[C@H]1CC[C@@H]2C(=C[C@H](OC)[C@@H]3[C@@]2(C)CC[C@]2(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)CC)CC[C@@]32C)C1(C)C
InChIInChI=1S/C37H60O5/c1-12-31(38)41-25(20-23(3)4)21-24(5)26-16-17-37(10)33-29(40-11)22-28-27(35(33,8)18-19-36(26,37)9)14-15-30(34(28,6)7)42-32(39)13-2/h20,22,24-27,29-30,33H,12-19,21H2,1-11H3/t24-,25+,26-,27-,29+,30+,33-,35+,36-,37+/m1/s1
InChIKeyAWNTXQYICZDMRC-JKWOFDDZSA-N
XLogP8.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.88
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
The IUPAC name of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate (CID 46226715) is [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate.
What is the SMILES notation for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
The canonical SMILES for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is CCC(=O)O[C@H]1CC[C@@H]2C(=C[C@H](OC)[C@@H]3[C@@]2(C)CC[C@]2(C)[C@@H]([C@H](C)C[C@H](C=C(C)C)OC(=O)CC)CC[C@@]32C)C1(C)C.
What is the InChIKey of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
The InChIKey is AWNTXQYICZDMRC-JKWOFDDZSA-N. The full InChI is InChI=1S/C37H60O5/c1-12-31(38)41-25(20-23(3)4)21-24(5)26-16-17-37(10)33-29(40-11)22-28-27(35(33,8)18-19-36(26,37)9)14-15-30(34(28,6)7)42-32(39)13-2/h20,22,24-27,29-30,33H,12-19,21H2,1-11H3/t24-,25+,26-,27-,29+,30+,33-,35+,36-,37+/m1/s1.
What are the key properties of [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate?
[(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate has a molecular weight of 584.88 g/mol, XLogP of 8.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-4,4,9,13,14-pentamethyl-17-[(2R,4R)-6-methyl-4-propanoyloxyhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] propanoate is sourced from PubChem (CID 46226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).