(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

C19H33NO2 — CID 25425685

IUPAC(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N)C[C@@H]12
InChIInChI=1S/C19H33NO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10,20H2,1-2H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-/m0/s1
InChIKeyZUUSQEHYADUJAR-CJZYGSATSA-N
MW307.48 g/mol
LogP2.69
Rot. Bonds

About (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 25425685) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID25425685
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N)C[C@@H]12
InChIInChI=1S/C19H33NO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10,20H2,1-2H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-/m0/s1
InChIKeyZUUSQEHYADUJAR-CJZYGSATSA-N
XLogP2.69
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(3S,5R,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11197600
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11483660
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 11738384
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-10,13,16-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 10881337
(3R,5S,8R,9S,10S,13S,14S,16R,17R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 16661955
(3S,10S,13S,16R)-16-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 11177555
(3R,8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 101071552
(8R,9R,10S,13S,14S)-17-amino-16-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 67024671
(5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 142201786
(3S,5S,8S,9R,10S,13R,14R,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916576
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 15818
(3S,5R,8S,9R,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 1150501

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 25425685) is (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](N)C[C@@H]12.
What is the InChIKey of (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is ZUUSQEHYADUJAR-CJZYGSATSA-N. The full InChI is InChI=1S/C19H33NO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10,20H2,1-2H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 307.48 g/mol, XLogP of 2.69, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,9S,10S,13S,14S,16R,17R)-16-amino-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 25425685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).