[(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

C44H76O3 — CID 163091046

IUPAC[(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESC=C(CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@]4(C)C3C[C@@H](O)[C@@]21C)C(C)C
InChIInChI=1S/C44H76O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)47-36-28-29-43(6)35(30-36)24-25-37-39-27-26-38(34(5)23-22-33(4)32(2)3)44(39,7)41(45)31-40(37)43/h24,32,34,36-41,45H,4,8-23,25-31H2,1-3,5-7H3/t34-,36+,37?,38-,39?,40?,41-,43+,44-/m1/s1
InChIKeyUMOBIWXCYMHMHS-VMGRFWFUSA-N
MW653.09 g/mol
LogP12.56
Rot. Bonds20

About [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate

[(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate (PubChem CID 163091046) has the molecular formula C44H76O3 and a molecular weight of 653.09 g/mol. Its IUPAC name is [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate.

Molecular Properties

Compound Name[(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
PubChem CID163091046
Molecular FormulaC44H76O3
Molecular Weight653.09 g/mol
Exact Mass652.58
IUPAC Name[(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
SMILESC=C(CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@]4(C)C3C[C@@H](O)[C@@]21C)C(C)C
InChIInChI=1S/C44H76O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)47-36-28-29-43(6)35(30-36)24-25-37-39-27-26-38(34(5)23-22-33(4)32(2)3)44(39,7)41(45)31-40(37)43/h24,32,34,36-41,45H,4,8-23,25-31H2,1-3,5-7H3/t34-,36+,37?,38-,39?,40?,41-,43+,44-/m1/s1
InChIKeyUMOBIWXCYMHMHS-VMGRFWFUSA-N
XLogP12.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.09
LogP ≤ 512.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10,13-dimethyl-17-octan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) undecanoate
CID 20683400
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 102058230
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 132573923
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 86289416
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate
CID 124897774
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 99565405
[(3R,8S,9S,10S,13S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexanoate
CID 56846365
[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] nonanoate
CID 54423496
[(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] heptanoate
CID 124914467
[(3R,8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] dodecanoate
CID 125128063
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octadecanoate
CID 5013207
[(3S,8R,9R,10R,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] octanoate
CID 124919231

Frequently Asked Questions

What is the IUPAC name of [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
The IUPAC name of [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate (CID 163091046) is [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate.
What is the SMILES notation for [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
The canonical SMILES for [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate is C=C(CC[C@@H](C)[C@H]1CCC2C3CC=C4C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC[C@]4(C)C3C[C@@H](O)[C@@]21C)C(C)C.
What is the InChIKey of [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
The InChIKey is UMOBIWXCYMHMHS-VMGRFWFUSA-N. The full InChI is InChI=1S/C44H76O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(46)47-36-28-29-43(6)35(30-36)24-25-37-39-27-26-38(34(5)23-22-33(4)32(2)3)44(39,7)41(45)31-40(37)43/h24,32,34,36-41,45H,4,8-23,25-31H2,1-3,5-7H3/t34-,36+,37?,38-,39?,40?,41-,43+,44-/m1/s1.
What are the key properties of [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate?
[(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate has a molecular weight of 653.09 g/mol, XLogP of 12.56, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10R,12R,13R,17R)-12-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate is sourced from PubChem (CID 163091046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).