2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol

C23H34O4 — CID 59410006

IUPAC2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
SMILESCOCOC1CCC2C3CCc4cc(OC)ccc4C3[C@@H](CCO)CC12C
InChIInChI=1S/C23H34O4/c1-23-13-16(10-11-24)22-18-7-5-17(26-3)12-15(18)4-6-19(22)20(23)8-9-21(23)27-14-25-2/h5,7,12,16,19-22,24H,4,6,8-11,13-14H2,1-3H3/t16-,19?,20?,21?,22?,23?/m0/s1
InChIKeyIDUAPWHDGXRZSD-ABNMGAQLSA-N
MW374.52 g/mol
LogP4.15
Rot. Bonds6

About 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol

2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol (PubChem CID 59410006) has the molecular formula C23H34O4 and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol.

Molecular Properties

Compound Name2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
PubChem CID59410006
Molecular FormulaC23H34O4
Molecular Weight374.52 g/mol
Exact Mass374.25
IUPAC Name2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
SMILESCOCOC1CCC2C3CCc4cc(OC)ccc4C3[C@@H](CCO)CC12C
InChIInChI=1S/C23H34O4/c1-23-13-16(10-11-24)22-18-7-5-17(26-3)12-15(18)4-6-19(22)20(23)8-9-21(23)27-14-25-2/h5,7,12,16,19-22,24H,4,6,8-11,13-14H2,1-3H3/t16-,19?,20?,21?,22?,23?/m0/s1
InChIKeyIDUAPWHDGXRZSD-ABNMGAQLSA-N
XLogP4.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(8S,9S,11R,13S,14S,17S)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol
CID 14429692
(8S,9S,11S,13S,14S)-11-(3-methoxypropyl)-13-methyl-3,17-bis(phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11226251
(8R,9S,13S,14S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 102513792
(8R,9R,13S,14R,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 131700391
4-[(8S,9S,11S,13S,14S,17S)-3,17-bis[[tert-butyl(dimethyl)silyl]oxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]butan-1-ol
CID 10816933
(8S,9S,11R,13S,14S)-13-methyl-3,17-bis(phenylmethoxy)-11-(2-propan-2-yloxyethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 11307221
(8S,9R,13S,14S)-11-(hydroxymethyl)-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 142660210
(8R,9S,13S,14S,17S)-3,17-bis(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene;chloro(methoxy)methane
CID 66795793
[(8S,9S,13S,14S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
CID 22296646
[(8S,9S,11R,13S,14S,17S)-3-methoxy-13-methyl-11-(2,2,2-trifluoroacetyl)oxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trifluoroacetate
CID 91744297
[(13S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxyphosphane
CID 144809032
[(9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanol
CID 117066509

Frequently Asked Questions

What is the IUPAC name of 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
The IUPAC name of 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol (CID 59410006) is 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol.
What is the SMILES notation for 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
The canonical SMILES for 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol is COCOC1CCC2C3CCc4cc(OC)ccc4C3[C@@H](CCO)CC12C.
What is the InChIKey of 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
The InChIKey is IDUAPWHDGXRZSD-ABNMGAQLSA-N. The full InChI is InChI=1S/C23H34O4/c1-23-13-16(10-11-24)22-18-7-5-17(26-3)12-15(18)4-6-19(22)20(23)8-9-21(23)27-14-25-2/h5,7,12,16,19-22,24H,4,6,8-11,13-14H2,1-3H3/t16-,19?,20?,21?,22?,23?/m0/s1.
What are the key properties of 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol?
2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol has a molecular weight of 374.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R)-3-methoxy-17-(methoxymethoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]ethanol is sourced from PubChem (CID 59410006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).