[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C34H56O5 — CID 541267

IUPAC[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC(CCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(OC(C)=O)CCC4(C)C3C(O)CC12C)C(C)C
InChIInChI=1S/C34H56O5/c1-20(2)27(38-22(4)35)13-11-21(3)24-15-18-33(9)25-12-14-28-31(6,7)29(39-23(5)36)16-17-32(28,8)30(25)26(37)19-34(24,33)10/h14,20-21,24-27,29-30,37H,11-13,15-19H2,1-10H3
InChIKeyDVJUXZSVJHKWSR-UHFFFAOYSA-N
MW544.82 g/mol
LogP7.50
Rot. Bonds7

About [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 541267) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID541267
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Name[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)OC(CCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(OC(C)=O)CCC4(C)C3C(O)CC12C)C(C)C
InChIInChI=1S/C34H56O5/c1-20(2)27(38-22(4)35)13-11-21(3)24-15-18-33(9)25-12-14-28-31(6,7)29(39-23(5)36)16-17-32(28,8)30(25)26(37)19-34(24,33)10/h14,20-21,24-27,29-30,37H,11-13,15-19H2,1-10H3
InChIKeyDVJUXZSVJHKWSR-UHFFFAOYSA-N
XLogP7.50
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

3-(1-hydroperoxyethyl)-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
CID 58289285
[(3R,8R,9S,10R,13R,14S,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-hexadec-9-enoate
CID 10604584
[2,6,6,11,15-pentamethyl-14-(6-methylheptan-2-yl)-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-9-en-5-yl] acetate
CID 635503
[(3S,8S,9R,10S,13S,14R,17S)-4,4,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14587398
[17-(5-acetyloxy-6-methylheptan-2-yl)-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 4145844
[(5S,8R,9S,10R,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
CID 20837667
[(3S,8S,9R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7,8,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 23255198
[(1S,3S,6S,12R,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-10-enyl] acetate
CID 91750702
[(3S,5R,10S,13R,14S,17R)-17-[(2R)-6-acetyloxyoctan-2-yl]-4,4,10,13,14-pentamethyl-7-oxo-1,2,3,5,6,8,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 169089015
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91750704
[(8S,9S,10R,13R,14S,17R)-4,4-diethyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 57375374
[17-(5-hydroxy-5,6-dimethylhept-6-en-2-yl)-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75306405

Frequently Asked Questions

What is the IUPAC name of [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 541267) is [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)OC(CCC(C)C1CCC2(C)C3CC=C4C(C)(C)C(OC(C)=O)CCC4(C)C3C(O)CC12C)C(C)C.
What is the InChIKey of [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is DVJUXZSVJHKWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O5/c1-20(2)27(38-22(4)35)13-11-21(3)24-15-18-33(9)25-12-14-28-31(6,7)29(39-23(5)36)16-17-32(28,8)30(25)26(37)19-34(24,33)10/h14,20-21,24-27,29-30,37H,11-13,15-19H2,1-10H3.
What are the key properties of [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 544.82 g/mol, XLogP of 7.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [17-(5-acetyloxy-6-methylheptan-2-yl)-11-hydroxy-4,4,10,13,14-pentamethyl-2,3,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 541267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).