(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol

C19H29NO2 — CID 69493031

IUPAC(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol
SMILESC[C@@]12CCC[C@H]1C1=C(N)C=C3CCCC(O)(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29NO2/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h11,13-14,21-22H,3-10,20H2,1-2H3/t13-,14-,17-,18-/m0/s1
InChIKeyFQMXMHQGHNPJKM-USJZOSNVSA-N
MW303.45 g/mol
LogP3.23
Rot. Bonds

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

(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol (PubChem CID 69493031) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol.

Molecular Properties

Compound Name(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol
PubChem CID69493031
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol
SMILESC[C@@]12CCC[C@H]1C1=C(N)C=C3CCCC(O)(O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29NO2/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h11,13-14,21-22H,3-10,20H2,1-2H3/t13-,14-,17-,18-/m0/s1
InChIKeyFQMXMHQGHNPJKM-USJZOSNVSA-N
XLogP3.23
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
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 (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol?
The IUPAC name of (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol (CID 69493031) is (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol.
What is the SMILES notation for (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol?
The canonical SMILES for (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol is C[C@@]12CCC[C@H]1C1=C(N)C=C3CCCC(O)(O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol?
The InChIKey is FQMXMHQGHNPJKM-USJZOSNVSA-N. The full InChI is InChI=1S/C19H29NO2/c1-17-8-4-6-13(17)16-14(7-10-17)18(2)12(11-15(16)20)5-3-9-19(18,21)22/h11,13-14,21-22H,3-10,20H2,1-2H3/t13-,14-,17-,18-/m0/s1.
What are the key properties of (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol?
(9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol has a molecular weight of 303.45 g/mol, XLogP of 3.23, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R,13S,14R)-7-amino-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,1-diol is sourced from PubChem (CID 69493031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).