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

C19H29N — CID 154162701

IUPAC(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC[C@]12CCC(N)C=C1CCC1=C2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H29N/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,14,16H,3-11,20H2,1-2H3/t14?,16-,18-,19-/m0/s1
InChIKeyWTEXXJFAPWDPEF-GVDBCLODSA-N
MW271.45 g/mol
LogP4.73
Rot. Bonds

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

(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine (PubChem CID 154162701) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine.

Molecular Properties

Compound Name(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine
PubChem CID154162701
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine
SMILESC[C@]12CCC(N)C=C1CCC1=C2CC[C@]2(C)CCC[C@@H]12
InChIInChI=1S/C19H29N/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,14,16H,3-11,20H2,1-2H3/t14?,16-,18-,19-/m0/s1
InChIKeyWTEXXJFAPWDPEF-GVDBCLODSA-N
XLogP4.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.45
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10S,13S,14R)-10,13-dimethyl-1,2,6,7,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,3-diol
CID 69396880
(5R,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 11868195
(10S,13S,14S)-10,13-dimethyl-1,2,3,6,7,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,17-diol
CID 69396883
13-methyl-6,7,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-ol
CID 142815625
(3aR,9bS)-6-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
CID 160711596
1-[(4aR,8R,8aS)-8-amino-4a-methyl-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]ethanone
CID 139355282
(8S,10S,13S,14S)-10,13-dimethyl-2,3,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carbaldehyde
CID 174882868
1,2,3,3-tetramethylpiperidine-2,4-diamine
CID 175486169
(3R,8R,10R,13S,14S)-3-amino-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 148678757
(8R,9S,10R,13S,14S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-4-ol
CID 70544004
(10R,13S,14R)-7,10,13-trimethyl-4,5,6,7,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthrene
CID 91494739
(3aR,9bS)-6-chloro-7-cyclopropyl-3a-methyl-1,2,3,4,5,9b-hexahydrocyclopenta[a]naphthalene
CID 159461596

Frequently Asked Questions

What is the IUPAC name of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The IUPAC name of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine (CID 154162701) is (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine.
What is the SMILES notation for (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The canonical SMILES for (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine is C[C@]12CCC(N)C=C1CCC1=C2CC[C@]2(C)CCC[C@@H]12.
What is the InChIKey of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
The InChIKey is WTEXXJFAPWDPEF-GVDBCLODSA-N. The full InChI is InChI=1S/C19H29N/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,14,16H,3-11,20H2,1-2H3/t14?,16-,18-,19-/m0/s1.
What are the key properties of (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine?
(10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine has a molecular weight of 271.45 g/mol, XLogP of 4.73, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S,14R)-10,13-dimethyl-2,3,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-amine is sourced from PubChem (CID 154162701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).