(1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C22H35NO — CID 162882885

IUPAC(1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCN[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)C([C@H](C)O)=CC[C@H]32)C1
InChIInChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22+/m0/s1
InChIKeyXGTRFWNUPBJUPH-OUONLLPTSA-N
MW329.53 g/mol
LogP4.45
Rot. Bonds2

About (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

(1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 162882885) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
PubChem CID162882885
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name(1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
SMILESCN[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)C([C@H](C)O)=CC[C@H]32)C1
InChIInChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22+/m0/s1
InChIKeyXGTRFWNUPBJUPH-OUONLLPTSA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The IUPAC name of (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 162882885) is (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.
What is the SMILES notation for (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The canonical SMILES for (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CN[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@]2(C)C([C@H](C)O)=CC[C@H]32)C1.
What is the InChIKey of (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
The InChIKey is XGTRFWNUPBJUPH-OUONLLPTSA-N. The full InChI is InChI=1S/C22H35NO/c1-14(24)18-7-8-19-17-6-5-15-13-16(23-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,7,14,16-17,19-20,23-24H,6,8-13H2,1-4H3/t14-,16+,17+,19+,20+,21-,22+/m0/s1.
What are the key properties of (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?
(1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 329.53 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,8S,9R,10R,13S,14R)-10,13-dimethyl-3-(methylamino)-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 162882885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).