(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

C19H29NO2 — CID 69398835

IUPAC(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12CCC3=C(C(N)CC4CCC=C[C@]34C)[C@@H]1CCC2(O)O
InChIInChI=1S/C19H29NO2/c1-17-8-4-3-5-12(17)11-15(20)16-13(17)6-9-18(2)14(16)7-10-19(18,21)22/h4,8,12,14-15,21-22H,3,5-7,9-11,20H2,1-2H3/t12?,14-,15?,17-,18-/m0/s1
InChIKeyAZOCWSBXOVCVPR-RSZKYGPWSA-N
MW303.45 g/mol
LogP2.88
Rot. Bonds

About (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol

(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (PubChem CID 69398835) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.

Molecular Properties

Compound Name(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
PubChem CID69398835
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
SMILESC[C@]12CCC3=C(C(N)CC4CCC=C[C@]34C)[C@@H]1CCC2(O)O
InChIInChI=1S/C19H29NO2/c1-17-8-4-3-5-12(17)11-15(20)16-13(17)6-9-18(2)14(16)7-10-19(18,21)22/h4,8,12,14-15,21-22H,3,5-7,9-11,20H2,1-2H3/t12?,14-,15?,17-,18-/m0/s1
InChIKeyAZOCWSBXOVCVPR-RSZKYGPWSA-N
XLogP2.88
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 ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The IUPAC name of (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol (CID 69398835) is (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol.
What is the SMILES notation for (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The canonical SMILES for (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is C[C@]12CCC3=C(C(N)CC4CCC=C[C@]34C)[C@@H]1CCC2(O)O.
What is the InChIKey of (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
The InChIKey is AZOCWSBXOVCVPR-RSZKYGPWSA-N. The full InChI is InChI=1S/C19H29NO2/c1-17-8-4-3-5-12(17)11-15(20)16-13(17)6-9-18(2)14(16)7-10-19(18,21)22/h4,8,12,14-15,21-22H,3,5-7,9-11,20H2,1-2H3/t12?,14-,15?,17-,18-/m0/s1.
What are the key properties of (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol?
(10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol has a molecular weight of 303.45 g/mol, XLogP of 2.88, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13S,14S)-7-amino-10,13-dimethyl-3,4,5,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol is sourced from PubChem (CID 69398835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).