(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol

C19H28N2O — CID 173127734

IUPAC(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=CC(N)(N)CC1=CCC1C2CC[C@]2(C)C(O)=CCC12
InChIInChI=1S/C19H28N2O/c1-17-9-10-19(20,21)11-12(17)3-4-13-14-5-6-16(22)18(14,2)8-7-15(13)17/h3,6,9-10,13-15,22H,4-5,7-8,11,20-21H2,1-2H3/t13?,14?,15?,17-,18-/m0/s1
InChIKeyGCJHYXNYHMKQLM-XKIFFNFNSA-N
MW300.45 g/mol
LogP3.39
Rot. Bonds

About (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol

(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 173127734) has the molecular formula C19H28N2O and a molecular weight of 300.45 g/mol. Its IUPAC name is (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

Compound Name(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
PubChem CID173127734
Molecular FormulaC19H28N2O
Molecular Weight300.45 g/mol
Exact Mass300.22
IUPAC Name(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol
SMILESC[C@]12C=CC(N)(N)CC1=CCC1C2CC[C@]2(C)C(O)=CCC12
InChIInChI=1S/C19H28N2O/c1-17-9-10-19(20,21)11-12(17)3-4-13-14-5-6-16(22)18(14,2)8-7-15(13)17/h3,6,9-10,13-15,22H,4-5,7-8,11,20-21H2,1-2H3/t13?,14?,15?,17-,18-/m0/s1
InChIKeyGCJHYXNYHMKQLM-XKIFFNFNSA-N
XLogP3.39
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8R,9R,10R,13S,14S)-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66709180
(10R,13S)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 54243267
(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
(8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 162861529
(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)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708542
(8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthren-17-ol
CID 66708501
(3S,8R,13S)-3-hydroxy-3,10,13-trimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;methane
CID 144728637
(8R,9R,10R,13S,14S)-10,13-dimethyl-6,7,8,9,11,12,14,15-octahydro-5H-cyclopenta[a]phenanthrene-3,17-diol
CID 57419017
(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,9S,10R,13S,14S,17S)-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 69402194
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 154094344

Frequently Asked Questions

What is the IUPAC name of (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
The IUPAC name of (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol (CID 173127734) is (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol.
What is the SMILES notation for (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
The canonical SMILES for (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol is C[C@]12C=CC(N)(N)CC1=CCC1C2CC[C@]2(C)C(O)=CCC12.
What is the InChIKey of (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
The InChIKey is GCJHYXNYHMKQLM-XKIFFNFNSA-N. The full InChI is InChI=1S/C19H28N2O/c1-17-9-10-19(20,21)11-12(17)3-4-13-14-5-6-16(22)18(14,2)8-7-15(13)17/h3,6,9-10,13-15,22H,4-5,7-8,11,20-21H2,1-2H3/t13?,14?,15?,17-,18-/m0/s1.
What are the key properties of (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol?
(10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 300.45 g/mol, XLogP of 3.39, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S)-3,3-diamino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 173127734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).