(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

C19H27NO3 — CID 67024835

IUPAC(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1CC(=O)[C@@H]2N
InChIInChI=1S/C19H27NO3/c1-18-5-3-11(21)7-10(18)8-14(22)16-12(18)4-6-19(2)13(16)9-15(23)17(19)20/h3,5,8,11-14,16-17,21-22H,4,6-7,9,20H2,1-2H3/t11-,12-,13-,14-,16+,17-,18-,19-/m0/s1
InChIKeyUODAFEHGGSCLFT-FYUHNPBOSA-N
MW317.43 g/mol
LogP1.56
Rot. Bonds

About (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 67024835) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

Compound Name(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
PubChem CID67024835
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
SMILESC[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1CC(=O)[C@@H]2N
InChIInChI=1S/C19H27NO3/c1-18-5-3-11(21)7-10(18)8-14(22)16-12(18)4-6-19(2)13(16)9-15(23)17(19)20/h3,5,8,11-14,16-17,21-22H,4,6-7,9,20H2,1-2H3/t11-,12-,13-,14-,16+,17-,18-,19-/m0/s1
InChIKeyUODAFEHGGSCLFT-FYUHNPBOSA-N
XLogP1.56
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one with MolForge

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Related Compounds

(3R,7R,8R,9S,10R,13S,14S,16S,17R)-17-amino-16-fluoro-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 67055687
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708912
(8R,9R,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,17-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 67055785
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 66708143
(8R,9R,10R,13S,14S)-10,13-dimethyl-7,17-bis(methylamino)-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708297
[(3R,10R,13S,16R,17R)-16-bromo-3,7-dihydroxy-10-methyl-3,4,7,8,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 157085390
(3R,7R,8R,9S,10R,13S,14S)-7-methoxy-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708816
(8R,9R,10R,13S,14S)-3,7-dihydroxy-10,13-dimethyl-3,6,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
CID 91367947
(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-4,8,9,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-7,17-dione
CID 11594592
(3R,7R,8R,9S,10R,13S,14S,16S,17S)-17-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
CID 68996033
(3S,7S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-7,17-diol
CID 68999156
(3R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-4,9,11,12,14,17-hexahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708884

Frequently Asked Questions

What is the IUPAC name of (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The IUPAC name of (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 67024835) is (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.
What is the SMILES notation for (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The canonical SMILES for (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is C[C@]12CC[C@H]3[C@@H]([C@@H](O)C=C4C[C@@H](O)C=C[C@@]43C)[C@@H]1CC(=O)[C@@H]2N.
What is the InChIKey of (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
The InChIKey is UODAFEHGGSCLFT-FYUHNPBOSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18-5-3-11(21)7-10(18)8-14(22)16-12(18)4-6-19(2)13(16)9-15(23)17(19)20/h3,5,8,11-14,16-17,21-22H,4,6-7,9,20H2,1-2H3/t11-,12-,13-,14-,16+,17-,18-,19-/m0/s1.
What are the key properties of (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?
(3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 317.43 g/mol, XLogP of 1.56, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7R,8R,9S,10R,13S,14S,17R)-17-amino-3,7-dihydroxy-10,13-dimethyl-3,4,7,8,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 67024835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).