(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C20H27NO4 — CID 171137981

IUPAC(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CN)[C@H]3C[C@H](O)[C@@H]12
InChIInChI=1S/C20H27NO4/c1-19-6-4-12(22)8-11(19)2-3-14-13-5-7-20(25,17(24)10-21)15(13)9-16(23)18(14)19/h4,6,8,13-16,18,23,25H,2-3,5,7,9-10,21H2,1H3/t13-,14-,15-,16-,18+,19-,20+/m0/s1
InChIKeyBJMCVSPTAJZVJO-XOJCLWECSA-N
MW345.44 g/mol
LogP1.13
Rot. Bonds2

About (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 171137981) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID171137981
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CN)[C@H]3C[C@H](O)[C@@H]12
InChIInChI=1S/C20H27NO4/c1-19-6-4-12(22)8-11(19)2-3-14-13-5-7-20(25,17(24)10-21)15(13)9-16(23)18(14)19/h4,6,8,13-16,18,23,25H,2-3,5,7,9-10,21H2,1H3/t13-,14-,15-,16-,18+,19-,20+/m0/s1
InChIKeyBJMCVSPTAJZVJO-XOJCLWECSA-N
XLogP1.13
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

17-(2-aminoacetyl)-11,17-dihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one;hydrochloride
CID 53395215
(17R)-17-ethoxycarbonyloxy-11-hydroxy-10-methyl-3-oxo-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 10319039
(8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57358722
(1S,4R,8S,9S,11S,13R)-8-(2-aminoacetyl)-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134507114
(8S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142289579
(8S,9S,10R,11S,13S,14S,16R,17S)-17-[(1S)-1,2-dihydroxyethyl]-11,16,17-trihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 91810678
ethyl acetate;11-hydroxy-10-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-one
CID 142196562
(8S,9S,10R,13S,14S,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 22883497
[2-oxo-2-[(10R,11S,13S,16R,17S)-11,16,17-trihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethyl] 2-methylpropanoate
CID 24965328
[2-[(8S,9S,10R,13S,14S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51358329
[2-[(8R,9R,10S,11S,13S,14R,17S)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 11865456
[2-[(8R,9S,10S,11S,13S,14R,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 51398077

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 171137981) is (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CN)[C@H]3C[C@H](O)[C@@H]12.
What is the InChIKey of (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is BJMCVSPTAJZVJO-XOJCLWECSA-N. The full InChI is InChI=1S/C20H27NO4/c1-19-6-4-12(22)8-11(19)2-3-14-13-5-7-20(25,17(24)10-21)15(13)9-16(23)18(14)19/h4,6,8,13-16,18,23,25H,2-3,5,7,9-10,21H2,1H3/t13-,14-,15-,16-,18+,19-,20+/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 345.44 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S,17R)-17-(2-aminoacetyl)-11,17-dihydroxy-10-methyl-6,7,8,9,11,12,13,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 171137981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).