[5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate

C32H54O3 — CID 58711001

IUPAC[5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate
SMILESCC(=O)OCCC(CC(O)C(C)C1=CCC2C3CCC4CCCC[C@]4(C)[C@@]3(C)CC[C@]12C)C(C)C
InChIInChI=1S/C32H54O3/c1-21(2)24(15-19-35-23(4)33)20-29(34)22(3)26-13-14-27-28-12-11-25-10-8-9-16-31(25,6)32(28,7)18-17-30(26,27)5/h13,21-22,24-25,27-29,34H,8-12,14-20H2,1-7H3/t22?,24?,25?,27?,28?,29?,30-,31+,32+/m1/s1
InChIKeySWHPNJZUGHOKHD-XXZYDMBASA-N
MW486.78 g/mol
LogP7.96
Rot. Bonds8

About [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate

[5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate (PubChem CID 58711001) has the molecular formula C32H54O3 and a molecular weight of 486.78 g/mol. Its IUPAC name is [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate.

Molecular Properties

Compound Name[5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate
PubChem CID58711001
Molecular FormulaC32H54O3
Molecular Weight486.78 g/mol
Exact Mass486.41
IUPAC Name[5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate
SMILESCC(=O)OCCC(CC(O)C(C)C1=CCC2C3CCC4CCCC[C@]4(C)[C@@]3(C)CC[C@]12C)C(C)C
InChIInChI=1S/C32H54O3/c1-21(2)24(15-19-35-23(4)33)20-29(34)22(3)26-13-14-27-28-12-11-25-10-8-9-16-31(25,6)32(28,7)18-17-30(26,27)5/h13,21-22,24-25,27-29,34H,8-12,14-20H2,1-7H3/t22?,24?,25?,27?,28?,29?,30-,31+,32+/m1/s1
InChIKeySWHPNJZUGHOKHD-XXZYDMBASA-N
XLogP7.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.78
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate?
The IUPAC name of [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate (CID 58711001) is [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate.
What is the SMILES notation for [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate?
The canonical SMILES for [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate is CC(=O)OCCC(CC(O)C(C)C1=CCC2C3CCC4CCCC[C@]4(C)[C@@]3(C)CC[C@]12C)C(C)C.
What is the InChIKey of [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate?
The InChIKey is SWHPNJZUGHOKHD-XXZYDMBASA-N. The full InChI is InChI=1S/C32H54O3/c1-21(2)24(15-19-35-23(4)33)20-29(34)22(3)26-13-14-27-28-12-11-25-10-8-9-16-31(25,6)32(28,7)18-17-30(26,27)5/h13,21-22,24-25,27-29,34H,8-12,14-20H2,1-7H3/t22?,24?,25?,27?,28?,29?,30-,31+,32+/m1/s1.
What are the key properties of [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate?
[5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate has a molecular weight of 486.78 g/mol, XLogP of 7.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-3-propan-2-yl-6-[(9S,10S,13S)-9,10,13-trimethyl-1,2,3,4,5,6,7,8,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-17-yl]heptyl] acetate is sourced from PubChem (CID 58711001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).