(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane

C27H43N — CID 143227841

IUPAC(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane
SMILESC.CC(C)CCCC[C@H]1CCC2C3=CC=C4C=C(N)C=CC4(C)C3CCC21C
InChIInChI=1S/C26H39N.CH4/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;/h9,11,13,15,17-19,23-24H,5-8,10,12,14,16,27H2,1-4H3;1H4/t19-,23?,24?,25?,26?;/m0./s1
InChIKeyNYEPKTKYEAENKD-AXAREPJSSA-N
MW381.65 g/mol
LogP7.57
Rot. Bonds5

About (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane

(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane (PubChem CID 143227841) has the molecular formula C27H43N and a molecular weight of 381.65 g/mol. Its IUPAC name is (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane.

Molecular Properties

Compound Name(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane
PubChem CID143227841
Molecular FormulaC27H43N
Molecular Weight381.65 g/mol
Exact Mass381.34
IUPAC Name(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane
SMILESC.CC(C)CCCC[C@H]1CCC2C3=CC=C4C=C(N)C=CC4(C)C3CCC21C
InChIInChI=1S/C26H39N.CH4/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;/h9,11,13,15,17-19,23-24H,5-8,10,12,14,16,27H2,1-4H3;1H4/t19-,23?,24?,25?,26?;/m0./s1
InChIKeyNYEPKTKYEAENKD-AXAREPJSSA-N
XLogP7.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.65
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclohepta-3,5-dien-1-ol;10,13-dimethyl-17-(5-methylhexyl)-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol;ethane;1-methyl-7-methylidene-5-propan-2-ylcyclohepta-1,3,5-triene
CID 144692623
[(9S,10R,13S,14R,17S)-17-[(1S)-1-acetyloxyethyl]-10,13-dimethyl-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10023669
(9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,9,11,12,14,15,16,17-octahydro-3H-cyclopenta[a]phenanthrene
CID 175688595
(3S,10R,13R,17S)-3-hydroxy-10,13-dimethyl-17-(5-methylhexyl)-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 143014798
(NZ)-N-[2,15-dimethyl-14-(5-methylhexyl)-10λ3-iodatetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]hydroxylamine;ethane;methanamine
CID 165398870
3a,6,6,7-tetramethyl-3-(5-methylhexyl)-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene
CID 145350760
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
(1S,2S,3R,9S,10R,13R,14R,17R)-2-(4-hydroxybutyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 15850499
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2E)-2-(2-methylidene-5-prop-1-en-2-ylcyclohexylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene;ethane;methanamine
CID 153370598
(1S,2R,3R,9S,10R,13R,14R,17R)-2-(6-hydroxyhexyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 54317072
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
(4E)-7a-methyl-1-(5-methylhexyl)-4-[(2Z)-2-(2-methylidenecycloheptylidene)ethylidene]-2,3,3a,5,6,7-hexahydro-1H-indene
CID 144680786

Frequently Asked Questions

What is the IUPAC name of (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane?
The IUPAC name of (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane (CID 143227841) is (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane.
What is the SMILES notation for (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane?
The canonical SMILES for (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane is C.CC(C)CCCC[C@H]1CCC2C3=CC=C4C=C(N)C=CC4(C)C3CCC21C.
What is the InChIKey of (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane?
The InChIKey is NYEPKTKYEAENKD-AXAREPJSSA-N. The full InChI is InChI=1S/C26H39N.CH4/c1-18(2)7-5-6-8-19-10-12-23-22-11-9-20-17-21(27)13-15-26(20,4)24(22)14-16-25(19,23)3;/h9,11,13,15,17-19,23-24H,5-8,10,12,14,16,27H2,1-4H3;1H4/t19-,23?,24?,25?,26?;/m0./s1.
What are the key properties of (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane?
(17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane has a molecular weight of 381.65 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-10,13-dimethyl-17-(5-methylhexyl)-11,12,14,15,16,17-hexahydro-9H-cyclopenta[a]phenanthren-3-amine;methane is sourced from PubChem (CID 143227841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).