[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate

C28H44O5 — CID 22806882

IUPAC[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCOC1(O[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]4CC[C@]23C)CCCCC1
InChIInChI=1S/C28H44O5/c1-19(29)32-18-27-16-11-21(30)17-20(27)7-8-22-23-9-10-25(26(23,2)15-12-24(22)27)33-28(31-3)13-5-4-6-14-28/h7,21-25,30H,4-6,8-18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyMJBNHPFRDWNSNG-FAFIDUEOSA-N
MW460.66 g/mol
LogP5.55
Rot. Bonds5

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

[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 22806882) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID22806882
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESCOC1(O[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]4CC[C@]23C)CCCCC1
InChIInChI=1S/C28H44O5/c1-19(29)32-18-27-16-11-21(30)17-20(27)7-8-22-23-9-10-25(26(23,2)15-12-24(22)27)33-28(31-3)13-5-4-6-14-28/h7,21-25,30H,4-6,8-18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27+/m0/s1
InChIKeyMJBNHPFRDWNSNG-FAFIDUEOSA-N
XLogP5.55
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 70604765
1-[(3S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 153119271
1-[(8S,9S,14S)-3-hydroxy-10-(methoxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 90251935
[(3S,8R,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22790941
[(3S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 99565041
(8R,9R,10S,13S,14S)-10-(cyclopenten-1-yloxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70605100
(3S,8R,9S,10R,13S,14S,17S)-17-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 44542191
(10-formyl-3-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 143055341
(3S,8S,9S,10R,13R,14S,17S)-10-ethyl-13,17-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 130184540
[3-fluoro-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 595853
[3-fluoro-13-methyl-10-(methylsulfonyloxymethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 541173
[(8R,9S,10S,13S,14S,17S)-17-acetyloxy-4,4,13-trimethyl-3-oxo-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 22294313

Frequently Asked Questions

What is the IUPAC name of [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate (CID 22806882) is [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is COC1(O[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(COC(C)=O)[C@H]4CC[C@]23C)CCCCC1.
What is the InChIKey of [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is MJBNHPFRDWNSNG-FAFIDUEOSA-N. The full InChI is InChI=1S/C28H44O5/c1-19(29)32-18-27-16-11-21(30)17-20(27)7-8-22-23-9-10-25(26(23,2)15-12-24(22)27)33-28(31-3)13-5-4-6-14-28/h7,21-25,30H,4-6,8-18H2,1-3H3/t21-,22-,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 460.66 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-(1-methoxycyclohexyl)oxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 22806882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).