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

C19H29NO2 — CID 66708019

IUPAC(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CCC(N)=C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H29NO2/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h4,9,11,13-15,17,21-22H,3,5-8,10,20H2,1-2H3/t11-,13-,14-,15-,17-,18-,19-/m0/s1
InChIKeyHINFCJZCWLWCAH-QDVJHEOESA-N
MW303.45 g/mol
LogP3.50
Rot. Bonds

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

(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol (PubChem CID 66708019) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol.

Molecular Properties

Compound Name(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
PubChem CID66708019
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
SMILESC[C@]12CCC(N)=C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12
InChIInChI=1S/C19H29NO2/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h4,9,11,13-15,17,21-22H,3,5-8,10,20H2,1-2H3/t11-,13-,14-,15-,17-,18-,19-/m0/s1
InChIKeyHINFCJZCWLWCAH-QDVJHEOESA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
The IUPAC name of (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol (CID 66708019) is (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol.
What is the SMILES notation for (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
The canonical SMILES for (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol is C[C@]12CCC(N)=C[C@H]1C[C@H](O)[C@@H]1[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]12.
What is the InChIKey of (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
The InChIKey is HINFCJZCWLWCAH-QDVJHEOESA-N. The full InChI is InChI=1S/C19H29NO2/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h4,9,11,13-15,17,21-22H,3,5-8,10,20H2,1-2H3/t11-,13-,14-,15-,17-,18-,19-/m0/s1.
What are the key properties of (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol?
(5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol has a molecular weight of 303.45 g/mol, XLogP of 3.50, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,9S,10S,13S,14S)-3-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol is sourced from PubChem (CID 66708019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).