10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine

C30H57N — CID 142566753

IUPAC10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine
SMILESC=C.C=C1CCC2(C)C3=CCC4(C)C(CCC)CCC4C3CCC2C1.CC.CC.CN
InChIInChI=1S/C23H36.2C2H6.C2H4.CH5N/c1-5-6-17-8-10-20-19-9-7-18-15-16(2)11-13-23(18,4)21(19)12-14-22(17,20)3;4*1-2/h12,17-20H,2,5-11,13-15H2,1,3-4H3;2*1-2H3;1-2H2;2H2,1H3
InChIKeyGKFNBPNQWKWJPD-UHFFFAOYSA-N
MW431.79 g/mol
LogP9.35
Rot. Bonds2

About 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine

10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine (PubChem CID 142566753) has the molecular formula C30H57N and a molecular weight of 431.79 g/mol. Its IUPAC name is 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine.

Molecular Properties

Compound Name10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine
PubChem CID142566753
Molecular FormulaC30H57N
Molecular Weight431.79 g/mol
Exact Mass431.45
IUPAC Name10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine
SMILESC=C.C=C1CCC2(C)C3=CCC4(C)C(CCC)CCC4C3CCC2C1.CC.CC.CN
InChIInChI=1S/C23H36.2C2H6.C2H4.CH5N/c1-5-6-17-8-10-20-19-9-7-18-15-16(2)11-13-23(18,4)21(19)12-14-22(17,20)3;4*1-2/h12,17-20H,2,5-11,13-15H2,1,3-4H3;2*1-2H3;1-2H2;2H2,1H3
InChIKeyGKFNBPNQWKWJPD-UHFFFAOYSA-N
XLogP9.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.79
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine with MolForge

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Related Compounds

(17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 123443908
(3R,5R,8S,10S,13R,14S)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-3-phosphoroso-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 58320998
(7Z)-3-ethyl-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalene
CID 143236819
(8S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 66657091
10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167490752
(5S,8S,10S,13R,14R,17S)-17-hydroxy-10,13,17-trimethyl-2,4,5,6,7,8,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 125125635
(1S,2R,5S,6S,9R,13S,18R)-6-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-16-one
CID 51417551
(3R,5S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 146522397
(3S,5S,8S,13R,14S,17R)-3-ethyl-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 168939492
17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 620772
(3S,10S,14S)-17-[(2R,5R)-5-hydroxy-6-methylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 167490480
ethane;1-[(3R,5R,8S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-pyrazol-1-ylethanone
CID 163934304

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine?
The IUPAC name of 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine (CID 142566753) is 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine.
What is the SMILES notation for 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine?
The canonical SMILES for 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine is C=C.C=C1CCC2(C)C3=CCC4(C)C(CCC)CCC4C3CCC2C1.CC.CC.CN.
What is the InChIKey of 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine?
The InChIKey is GKFNBPNQWKWJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36.2C2H6.C2H4.CH5N/c1-5-6-17-8-10-20-19-9-7-18-15-16(2)11-13-23(18,4)21(19)12-14-22(17,20)3;4*1-2/h12,17-20H,2,5-11,13-15H2,1,3-4H3;2*1-2H3;1-2H2;2H2,1H3.
What are the key properties of 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine?
10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine has a molecular weight of 431.79 g/mol, XLogP of 9.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-3-methylidene-17-propyl-1,2,4,5,6,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene;ethane;ethene;methanamine is sourced from PubChem (CID 142566753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).