(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

C19H29NO2 — CID 66708304

IUPAC(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H](O)C=C1C[C@H](O)C1=C2CC[C@]2(C)[C@@H](N)CC[C@@H]12
InChIInChI=1S/C19H29NO2/c1-18-7-5-12(21)9-11(18)10-15(22)17-13-3-4-16(20)19(13,2)8-6-14(17)18/h9,12-13,15-16,21-22H,3-8,10,20H2,1-2H3/t12-,13-,15-,16-,18-,19-/m0/s1
InChIKeyBQDUSEWVHSWWOC-PUGIEWNDSA-N
MW303.45 g/mol
LogP2.67
Rot. Bonds

About (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol

(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (PubChem CID 66708304) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.

Molecular Properties

Compound Name(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
PubChem CID66708304
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
SMILESC[C@]12CC[C@H](O)C=C1C[C@H](O)C1=C2CC[C@]2(C)[C@@H](N)CC[C@@H]12
InChIInChI=1S/C19H29NO2/c1-18-7-5-12(21)9-11(18)10-15(22)17-13-3-4-16(20)19(13,2)8-6-14(17)18/h9,12-13,15-16,21-22H,3-8,10,20H2,1-2H3/t12-,13-,15-,16-,18-,19-/m0/s1
InChIKeyBQDUSEWVHSWWOC-PUGIEWNDSA-N
XLogP2.67
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 ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol with MolForge

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Related Compounds

(3S,7S,10S,13S,14S,17S)-7-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708374
(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-7,17-diol
CID 67055728
(10R,13S,14R)-17-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66707950
(9S,10R,13S)-7-amino-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 66708366
(10S,13S,14S)-17-amino-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-7,17-diol
CID 66707942
(9R,10R,13S,14S)-17-amino-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 66708474
(3R,5S,9R,10R,13S,14R,17S)-17-amino-10,13-dimethyl-4,5,6,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,7-diol
CID 66708302
1-[(9R,10R,13S,14S)-17-amino-3-hydroxy-10,13-dimethyl-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthren-1-yl]-2-hydroxyethanone
CID 91253258
(17Z)-17-ethylidene-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-16-one
CID 70880847
(4aR)-4a-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
CID 130741530
(10R,13S,14S)-7-amino-10,13-dimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene-3,17-diol
CID 66707778
(3S,8S,10S,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 102243261

Frequently Asked Questions

What is the IUPAC name of (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The IUPAC name of (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol (CID 66708304) is (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol.
What is the SMILES notation for (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The canonical SMILES for (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is C[C@]12CC[C@H](O)C=C1C[C@H](O)C1=C2CC[C@]2(C)[C@@H](N)CC[C@@H]12.
What is the InChIKey of (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
The InChIKey is BQDUSEWVHSWWOC-PUGIEWNDSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18-7-5-12(21)9-11(18)10-15(22)17-13-3-4-16(20)19(13,2)8-6-14(17)18/h9,12-13,15-16,21-22H,3-8,10,20H2,1-2H3/t12-,13-,15-,16-,18-,19-/m0/s1.
What are the key properties of (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol?
(3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol has a molecular weight of 303.45 g/mol, XLogP of 2.67, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,10S,13S,14R,17S)-17-amino-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-diol is sourced from PubChem (CID 66708304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).