[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol

C19H29NO2 — CID 69493035

IUPAC[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
SMILESC[C@]12CCCCC1=CC(N)=C1[C@@H]3CCC[C@@]3(C(O)O)CC[C@@H]12
InChIInChI=1S/C19H29NO2/c1-18-8-3-2-5-12(18)11-15(20)16-13(18)7-10-19(17(21)22)9-4-6-14(16)19/h11,13-14,17,21-22H,2-10,20H2,1H3/t13-,14-,18-,19+/m0/s1
InChIKeyQXCRMTAFNIOPQW-KODHJQJWSA-N
MW303.45 g/mol
LogP3.23
Rot. Bonds1

About [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol

[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol (PubChem CID 69493035) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol.

Molecular Properties

Compound Name[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
PubChem CID69493035
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol
SMILESC[C@]12CCCCC1=CC(N)=C1[C@@H]3CCC[C@@]3(C(O)O)CC[C@@H]12
InChIInChI=1S/C19H29NO2/c1-18-8-3-2-5-12(18)11-15(20)16-13(18)7-10-19(17(21)22)9-4-6-14(16)19/h11,13-14,17,21-22H,2-10,20H2,1H3/t13-,14-,18-,19+/m0/s1
InChIKeyQXCRMTAFNIOPQW-KODHJQJWSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
The IUPAC name of [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol (CID 69493035) is [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol.
What is the SMILES notation for [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
The canonical SMILES for [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol is C[C@]12CCCCC1=CC(N)=C1[C@@H]3CCC[C@@]3(C(O)O)CC[C@@H]12.
What is the InChIKey of [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
The InChIKey is QXCRMTAFNIOPQW-KODHJQJWSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18-8-3-2-5-12(18)11-15(20)16-13(18)7-10-19(17(21)22)9-4-6-14(16)19/h11,13-14,17,21-22H,2-10,20H2,1H3/t13-,14-,18-,19+/m0/s1.
What are the key properties of [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol?
[(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol has a molecular weight of 303.45 g/mol, XLogP of 3.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9R,10R,13R,14S)-7-amino-10-methyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-13-yl]methanediol is sourced from PubChem (CID 69493035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).