(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

C26H38O6 — CID 56635108

IUPAC(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2C[C@H](C)[C@]3(OCOCCO)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C26H38O6/c1-16-11-19-20(24(3)7-5-18(29)13-21(16)24)6-8-25(4)22(19)12-17(2)26(25,23(30)14-28)32-15-31-10-9-27/h5,7,13,16-17,19-20,22,27-28H,6,8-12,14-15H2,1-4H3/t16-,17-,19+,20-,22-,24+,25-,26-/m0/s1
InChIKeyONVSXQRYHKOYOT-HFOVECCFSA-N
MW446.58 g/mol
LogP3.07
Rot. Bonds7

About (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (PubChem CID 56635108) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
PubChem CID56635108
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
SMILESC[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2C[C@H](C)[C@]3(OCOCCO)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12
InChIInChI=1S/C26H38O6/c1-16-11-19-20(24(3)7-5-18(29)13-21(16)24)6-8-25(4)22(19)12-17(2)26(25,23(30)14-28)32-15-31-10-9-27/h5,7,13,16-17,19-20,22,27-28H,6,8-12,14-15H2,1-4H3/t16-,17-,19+,20-,22-,24+,25-,26-/m0/s1
InChIKeyONVSXQRYHKOYOT-HFOVECCFSA-N
XLogP3.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(6S,8R,9S,10R,13S,14S,16R,17R)-17-(ethoxymethoxy)-6-ethyl-17-(2-hydroxyacetyl)-16-(2-hydroxyethyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 56623712
(6R,8R,9S,10R,13S,14S,17R)-6,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 138394139
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57243640
(6S,8S,9S,10R,11R,13R,14R,17S)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 24867268
(6S,17R)-17-[2-(3-chloro-5-methylcyclohexa-1,3-dien-1-yl)oxyacetyl]-17-hydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70991217
(8R,9S,10R,13S,14S,17R)-17-(2,2-dihydroxyacetyl)-17-(1-methoxyethoxy)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 70617105
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propyl acetate
CID 175474894
(6S,8S,9S,10R,13S,14S,17S)-17-(2,2-dihydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154427627
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-chloroacetyl)-6-fluoro-17-hydroxy-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;propanoic acid
CID 86738646
sodium;(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;acetate
CID 174833572
(1R,2S,5R,7R,9S,10S,11R,17S)-9-hydroxy-5-(2-hydroxyacetyl)-11,17-dimethyl-6-oxapentacyclo[8.8.0.02,7.05,7.011,16]octadeca-12,15-dien-14-one
CID 134575503
[(6S,8R,9S,10R,13S,14S,17R)-17-[2-(2-methoxyacetyl)oxyacetyl]-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-hydroxybutanoate
CID 56621570

Frequently Asked Questions

What is the IUPAC name of (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (CID 56635108) is (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is C[C@H]1C[C@@H]2[C@H](CC[C@@]3(C)[C@H]2C[C@H](C)[C@]3(OCOCCO)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12.
What is the InChIKey of (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
The InChIKey is ONVSXQRYHKOYOT-HFOVECCFSA-N. The full InChI is InChI=1S/C26H38O6/c1-16-11-19-20(24(3)7-5-18(29)13-21(16)24)6-8-25(4)22(19)12-17(2)26(25,23(30)14-28)32-15-31-10-9-27/h5,7,13,16-17,19-20,22,27-28H,6,8-12,14-15H2,1-4H3/t16-,17-,19+,20-,22-,24+,25-,26-/m0/s1.
What are the key properties of (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one?
(6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one has a molecular weight of 446.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,9S,10R,13S,14S,16S,17R)-17-(2-hydroxyacetyl)-17-(2-hydroxyethoxymethoxy)-6,10,13,16-tetramethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 56635108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).