1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine

C21H29N — CID 66693851

IUPAC1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine
SMILESC=CC(N)C1C[C@]2(C)CCC[C@H]2[C@@H]2CC=C3C=CC=C[C@@H]3[C@@H]12
InChIInChI=1S/C21H29N/c1-3-19(22)17-13-21(2)12-6-9-18(21)16-11-10-14-7-4-5-8-15(14)20(16)17/h3-5,7-8,10,15-20H,1,6,9,11-13,22H2,2H3/t15-,16-,17?,18-,19?,20+,21-/m0/s1
InChIKeyDUWLLLXEPPVEBZ-GQJNORJYSA-N
MW295.47 g/mol
LogP4.63
Rot. Bonds2

About 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine

1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine (PubChem CID 66693851) has the molecular formula C21H29N and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine.

Molecular Properties

Compound Name1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine
PubChem CID66693851
Molecular FormulaC21H29N
Molecular Weight295.47 g/mol
Exact Mass295.23
IUPAC Name1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine
SMILESC=CC(N)C1C[C@]2(C)CCC[C@H]2[C@@H]2CC=C3C=CC=C[C@@H]3[C@@H]12
InChIInChI=1S/C21H29N/c1-3-19(22)17-13-21(2)12-6-9-18(21)16-11-10-14-7-4-5-8-15(14)20(16)17/h3-5,7-8,10,15-20H,1,6,9,11-13,22H2,2H3/t15-,16-,17?,18-,19?,20+,21-/m0/s1
InChIKeyDUWLLLXEPPVEBZ-GQJNORJYSA-N
XLogP4.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134145447
Cholesterylamine
CID 91512
(3R,8R,9S,10S,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-amine
CID 134157035
(3beta,20S)-Pregn-5-ene-3,20-diamine
CID 92198
(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-amine
CID 57334261
Androsta-3,5-dien-17-amine, (17-beta)-
CID 209137
Pregn-17(20)-en-3-amine, hydrochloride, (3-alpha,5-alpha,17Z)-
CID 6448148
(3S,8S,9S,10R,13R,14S,17R)-N,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 24851473
(3S,8S,9S,10R,13S,14S,17S)-17-[(1R)-1-aminoethyl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 56593862
(1R,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-amine
CID 57334114
Irhediamine
CID 430038
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 13396408

Frequently Asked Questions

What is the IUPAC name of 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine?
The IUPAC name of 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine (CID 66693851) is 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine.
What is the SMILES notation for 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine?
The canonical SMILES for 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine is C=CC(N)C1C[C@]2(C)CCC[C@H]2[C@@H]2CC=C3C=CC=C[C@@H]3[C@@H]12.
What is the InChIKey of 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine?
The InChIKey is DUWLLLXEPPVEBZ-GQJNORJYSA-N. The full InChI is InChI=1S/C21H29N/c1-3-19(22)17-13-21(2)12-6-9-18(21)16-11-10-14-7-4-5-8-15(14)20(16)17/h3-5,7-8,10,15-20H,1,6,9,11-13,22H2,2H3/t15-,16-,17?,18-,19?,20+,21-/m0/s1.
What are the key properties of 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine?
1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine has a molecular weight of 295.47 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8R,9S,10R,13S,14S)-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]prop-2-en-1-amine is sourced from PubChem (CID 66693851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).