[(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine

C19H31N — CID 91306175

IUPAC[(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@]3(CN)[C@@H]1CC2
InChIInChI=1S/C19H31N/c1-18-10-4-6-16(18)15-8-7-14-5-2-3-11-19(14,13-20)17(15)9-12-18/h7,15-17H,2-6,8-13,20H2,1H3/t15-,16-,17+,18-,19+/m0/s1
InChIKeyOKWNCPWUBYGGKV-QXCZDIPSSA-N
MW273.46 g/mol
LogP4.67
Rot. Bonds1

About [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine

[(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine (PubChem CID 91306175) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine.

Molecular Properties

Compound Name[(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine
PubChem CID91306175
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name[(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@]3(CN)[C@@H]1CC2
InChIInChI=1S/C19H31N/c1-18-10-4-6-16(18)15-8-7-14-5-2-3-11-19(14,13-20)17(15)9-12-18/h7,15-17H,2-6,8-13,20H2,1H3/t15-,16-,17+,18-,19+/m0/s1
InChIKeyOKWNCPWUBYGGKV-QXCZDIPSSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine?
The IUPAC name of [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine (CID 91306175) is [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine.
What is the SMILES notation for [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine?
The canonical SMILES for [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine is C[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@]3(CN)[C@@H]1CC2.
What is the InChIKey of [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine?
The InChIKey is OKWNCPWUBYGGKV-QXCZDIPSSA-N. The full InChI is InChI=1S/C19H31N/c1-18-10-4-6-16(18)15-8-7-14-5-2-3-11-19(14,13-20)17(15)9-12-18/h7,15-17H,2-6,8-13,20H2,1H3/t15-,16-,17+,18-,19+/m0/s1.
What are the key properties of [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine?
[(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine has a molecular weight of 273.46 g/mol, XLogP of 4.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9R,10S,13S,14S)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methanamine is sourced from PubChem (CID 91306175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).