[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C29H50O3 — CID 100974566

IUPAC[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O3/c1-5-6-7-8-9-10-11-22-12-13-25-24-15-19-29(31)20-23(32-21(2)30)14-18-28(29,4)26(24)16-17-27(22,25)3/h22-26,31H,5-20H2,1-4H3/t22-,23-,24-,25-,26-,27+,28+,29-/m0/s1
InChIKeyMAACUEQXOJDJLM-HUFUDCHWSA-N
MW446.72 g/mol
LogP7.44
Rot. Bonds8

About [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 100974566) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID100974566
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C29H50O3/c1-5-6-7-8-9-10-11-22-12-13-25-24-15-19-29(31)20-23(32-21(2)30)14-18-28(29,4)26(24)16-17-27(22,25)3/h22-26,31H,5-20H2,1-4H3/t22-,23-,24-,25-,26-,27+,28+,29-/m0/s1
InChIKeyMAACUEQXOJDJLM-HUFUDCHWSA-N
XLogP7.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,6S,8S,9S,10R,13R,14S,17S)-6-hydroxy-6,10,13-trimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974557
[(3S,5S,6R,8S,9S,10R,13R,14S,17S)-6-bromo-6-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 100974560
methyl (8S,9S,10R,13S,14S)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295667
methyl (3S,3aR,5aS,5bR,8S,9aR,10R,10aS,10bS)-8-acetyloxy-9a-hydroxy-3a,5b-dimethyl-3-octyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-10-carboxylate
CID 100974572
[(3S,5R,8R,9R,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11890430
methyl (5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-5-hydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hexanoate
CID 169089527
[(3S,5S,6S,8S,9R,10R,13R,14R,17R)-5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-methylpentanoate
CID 124902764
(5,6-dibromo-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-chlorobutanoate
CID 3733691
[(3S,5S,6Z,8S,9S,10R,13R,14S,17S)-6-(aminocarbamothioylhydrazinylidene)-10,13-dimethyl-17-octyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 102095915
(3R,5R,8S,9S,10R,13R,14S,17S)-3-hydroxy-5-methoxy-10,13-dimethyl-17-octyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 100974554
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 99568562
3-ethyl-17-hexyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 178033741

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 100974566) is [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CCCCCCCC[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is MAACUEQXOJDJLM-HUFUDCHWSA-N. The full InChI is InChI=1S/C29H50O3/c1-5-6-7-8-9-10-11-22-12-13-25-24-15-19-29(31)20-23(32-21(2)30)14-18-28(29,4)26(24)16-17-27(22,25)3/h22-26,31H,5-20H2,1-4H3/t22-,23-,24-,25-,26-,27+,28+,29-/m0/s1.
What are the key properties of [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 446.72 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8S,9S,10R,13R,14S,17S)-5-hydroxy-10,13-dimethyl-17-octyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 100974566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).