[2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate

C29H38O6 — CID 88818034

IUPAC[2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
SMILESC=C1C(=C)[C@](O)(C(=O)COC(=O)CCCCC)[C@@]2(C)CC(O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]12
InChIInChI=1S/C29H38O6/c1-6-7-8-9-24(33)35-16-23(32)29(34)18(3)17(2)25-21-11-10-19-14-20(30)12-13-27(19,4)26(21)22(31)15-28(25,29)5/h12-14,21-22,25-26,31,34H,2-3,6-11,15-16H2,1,4-5H3/t21-,22?,25-,26+,27-,28-,29-/m0/s1
InChIKeyOPRRQWDBZVFERX-CCCTYBJKSA-N
MW482.62 g/mol
LogP4.02
Rot. Bonds7

About [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate

[2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate (PubChem CID 88818034) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate.

Molecular Properties

Compound Name[2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
PubChem CID88818034
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name[2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
SMILESC=C1C(=C)[C@](O)(C(=O)COC(=O)CCCCC)[C@@]2(C)CC(O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]12
InChIInChI=1S/C29H38O6/c1-6-7-8-9-24(33)35-16-23(32)29(34)18(3)17(2)25-21-11-10-19-14-20(30)12-13-27(19,4)26(21)22(31)15-28(25,29)5/h12-14,21-22,25-26,31,34H,2-3,6-11,15-16H2,1,4-5H3/t21-,22?,25-,26+,27-,28-,29-/m0/s1
InChIKeyOPRRQWDBZVFERX-CCCTYBJKSA-N
XLogP4.02
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.62
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate with MolForge

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Related Compounds

[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate;[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
CID 67938749
[2-(11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] (E)-octadec-6-enoate
CID 145477354
[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 66579012
[2-[(8S,9S,10R,11S,13S,14S,16R,17R)-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[(Z)-heptadec-9-enoxy]pent-4-enoate
CID 158387210
4-[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoate
CID 42616217
[2-[(4R,8S)-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] (Z)-hexadec-9-enoate
CID 59284455
[2-(11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-oxoethyl] (E)-hexadec-9-enoate
CID 25015111
3-[2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-3-oxopropane-1-sulfonic acid
CID 57001210
[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] butanoate
CID 13190196
[(8S,9S,10R,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] butanoate
CID 22794983
4-O-[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 1-O-[(Z)-heptadec-9-enyl] butanedioate;4-methoxy-4-oxobutanoic acid
CID 157426198
1-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-O-[2-[(10R,11S,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] butanedioate
CID 78318643

Frequently Asked Questions

What is the IUPAC name of [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate?
The IUPAC name of [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate (CID 88818034) is [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate.
What is the SMILES notation for [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate?
The canonical SMILES for [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate is C=C1C(=C)[C@](O)(C(=O)COC(=O)CCCCC)[C@@]2(C)CC(O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]12.
What is the InChIKey of [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate?
The InChIKey is OPRRQWDBZVFERX-CCCTYBJKSA-N. The full InChI is InChI=1S/C29H38O6/c1-6-7-8-9-24(33)35-16-23(32)29(34)18(3)17(2)25-21-11-10-19-14-20(30)12-13-27(19,4)26(21)22(31)15-28(25,29)5/h12-14,21-22,25-26,31,34H,2-3,6-11,15-16H2,1,4-5H3/t21-,22?,25-,26+,27-,28-,29-/m0/s1.
What are the key properties of [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate?
[2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate has a molecular weight of 482.62 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8S,9S,10R,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-15,16-dimethylidene-3-oxo-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate is sourced from PubChem (CID 88818034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).