(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one

C28H42O6 — CID 91551269

IUPAC(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCCCCO[C@]1(C(=O)CO)[C@H](OCCC)CC2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C28H42O6/c1-5-7-13-34-28(23(32)17-29)24(33-12-6-2)15-21-20-9-8-18-14-19(30)10-11-26(18,3)25(20)22(31)16-27(21,28)4/h8,10-11,20-22,24-25,29,31H,5-7,9,12-17H2,1-4H3/t20-,21?,22?,24+,25?,26-,27-,28+/m0/s1
InChIKeyRJXAWWKAPIXVTR-UDDZQKNISA-N
MW474.64 g/mol
LogP3.79
Rot. Bonds9

About (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one

(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 91551269) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID91551269
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCCCCO[C@]1(C(=O)CO)[C@H](OCCC)CC2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C
InChIInChI=1S/C28H42O6/c1-5-7-13-34-28(23(32)17-29)24(33-12-6-2)15-21-20-9-8-18-14-19(30)10-11-26(18,3)25(20)22(31)16-27(21,28)4/h8,10-11,20-22,24-25,29,31H,5-7,9,12-17H2,1-4H3/t20-,21?,22?,24+,25?,26-,27-,28+/m0/s1
InChIKeyRJXAWWKAPIXVTR-UDDZQKNISA-N
XLogP3.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.64
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70822228
(9S,10R,11S,13S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one
CID 90783192
(4R,9S,11S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,18-trien-16-one
CID 91263655
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123894840
(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-deuterio-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91449489
(8S,9S,10R,13S,14S,17R)-4,6-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-17-pentoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70561907
(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-(4-methoxy-3-pyridinyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91273739
(1S,2S,4R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 91293638
(1S,2S,4S,8R,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(thiophene-3-carbonyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123413173
(10R,13S)-11-hydroxy-17-(2-hydroxyacetyl)-16,17-dimethoxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 158223991
[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-14,18-dien-8-yl]-2-oxoethyl] octadec-9-enoate
CID 91471973
chloromethyl (10R,11S,13S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthrene-17-carboxylate
CID 90870908

Frequently Asked Questions

What is the IUPAC name of (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one (CID 91551269) is (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one is CCCCO[C@]1(C(=O)CO)[C@H](OCCC)CC2[C@@H]3CC=C4CC(=O)C=C[C@]4(C)C3C(O)C[C@@]21C.
What is the InChIKey of (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is RJXAWWKAPIXVTR-UDDZQKNISA-N. The full InChI is InChI=1S/C28H42O6/c1-5-7-13-34-28(23(32)17-29)24(33-12-6-2)15-21-20-9-8-18-14-19(30)10-11-26(18,3)25(20)22(31)16-27(21,28)4/h8,10-11,20-22,24-25,29,31H,5-7,9,12-17H2,1-4H3/t20-,21?,22?,24+,25?,26-,27-,28+/m0/s1.
What are the key properties of (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one?
(8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 474.64 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,10R,11S,13S,16R,17S)-17-butoxy-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-propoxy-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 91551269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).