(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C26H40O6 — CID 54107800

IUPAC(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCOCOC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C26H40O6/c1-4-5-10-31-15-32-23-13-25(2)16(11-20(23)28)6-7-17-18-8-9-19(22(30)14-27)26(18,3)12-21(29)24(17)25/h11,17-19,21,23-24,27,29H,4-10,12-15H2,1-3H3/t17-,18-,19+,21-,23?,24+,25-,26-/m0/s1
InChIKeyNEZGIYNEYVBVLM-KVSAAIFASA-N
MW448.60 g/mol
LogP3.44
Rot. Bonds8

About (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 54107800) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID54107800
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCCCCOCOC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12
InChIInChI=1S/C26H40O6/c1-4-5-10-31-15-32-23-13-25(2)16(11-20(23)28)6-7-17-18-8-9-19(22(30)14-27)26(18,3)12-21(29)24(17)25/h11,17-19,21,23-24,27,29H,4-10,12-15H2,1-3H3/t17-,18-,19+,21-,23?,24+,25-,26-/m0/s1
InChIKeyNEZGIYNEYVBVLM-KVSAAIFASA-N
XLogP3.44
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.44
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 (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,9S,10R,11S,13S,14S,17R)-17-butoxy-2-(chloromethyl)-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69348714
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
(14S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 142034686
(8S,9S,10R,11S,13S,14S,17R)-17-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70519406
(1S,8S,9S,10R,11S,13S,14S,17S)-1,7-dideuterio-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 56934889
(8S,9S,10R,13S,14S,17R)-17-(hexoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70519162
2-hydroxy-1-(11-hydroxy-10,13-dimethyl-3-methylidene-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 143419347
(8S,9S,10R,13S,14S,17S)-11-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70355241
(8S,9S,10R,11S,13S,14S,17R)-2-(chloromethyl)-11-hydroxy-17-methoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 69348820
(8S,9S,10R,13S,14S,17S)-2-fluoro-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54345914
3-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl]propanoic acid
CID 91570861
(6R,8S,10R,11S,13S,14S,17S)-6,11-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50990720

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 54107800) is (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CCCCOCOC1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is NEZGIYNEYVBVLM-KVSAAIFASA-N. The full InChI is InChI=1S/C26H40O6/c1-4-5-10-31-15-32-23-13-25(2)16(11-20(23)28)6-7-17-18-8-9-19(22(30)14-27)26(18,3)12-21(29)24(17)25/h11,17-19,21,23-24,27,29H,4-10,12-15H2,1-3H3/t17-,18-,19+,21-,23?,24+,25-,26-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 448.60 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17S)-2-(butoxymethoxy)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 54107800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).