chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

C30H55Cl — CID 145154080

IUPACchloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC=C(C)CC[C@@H](C)C1CCC2C3CCC4C[C@H](C)CCC4C3CCC21CC.CC.CCl
InChIInChI=1S/C27H46.C2H6.CH3Cl/c1-6-27-16-15-23-22-11-8-19(4)17-21(22)10-12-24(23)26(27)14-13-25(27)20(5)9-7-18(2)3;2*1-2/h19-26H,2,6-17H2,1,3-5H3;1-2H3;1H3/t19-,20-,21?,22?,23?,24?,25?,26?,27?;;/m1../s1
InChIKeyKXWGLBXGZWGDNC-JOTRVKHMSA-N
MW451.22 g/mol
LogP10.15
Rot. Bonds5

About chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (PubChem CID 145154080) has the molecular formula C30H55Cl and a molecular weight of 451.22 g/mol. Its IUPAC name is chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Namechloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
PubChem CID145154080
Molecular FormulaC30H55Cl
Molecular Weight451.22 g/mol
Exact Mass450.40
IUPAC Namechloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
SMILESC=C(C)CC[C@@H](C)C1CCC2C3CCC4C[C@H](C)CCC4C3CCC21CC.CC.CCl
InChIInChI=1S/C27H46.C2H6.CH3Cl/c1-6-27-16-15-23-22-11-8-19(4)17-21(22)10-12-24(23)26(27)14-13-25(27)20(5)9-7-18(2)3;2*1-2/h19-26H,2,6-17H2,1,3-5H3;1-2H3;1H3/t19-,20-,21?,22?,23?,24?,25?,26?,27?;;/m1../s1
InChIKeyKXWGLBXGZWGDNC-JOTRVKHMSA-N
XLogP10.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.22
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

methyl (4R)-4-[(3S,5S,10S,13R,17R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118133611
(3R)-17-ethyl-3-methyl-13-(2-methylpropyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;methoxymethane;molecular hydrogen
CID 142612917
(3R,9S,14S)-3,7,10,13-tetramethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 142375417
1-[(3S,5S,8R,9R,10S,13S,14S,17S)-13-ethyl-3-hydroxy-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 70633040
methyl (4R)-4-[(3S,5S,10S,13R,17R)-3-acetyloxy-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 89434080
(3S,5S,8R,9R,10S,13R,14S,17R)-3-ethyl-17-[(2R)-5-hydroxy-6-methylheptan-2-yl]-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451674
1-(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)ethanol
CID 163383696
1-[3-(3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl)butyl]pyrazole-4-carbonitrile;ethane
CID 171642429
(13R)-17-but-1-en-2-yl-3-methyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 155751511
(3R,5R,8R,9R,13R,14S,17S)-17-(1-hydroxyethyl)-13-(methoxymethyl)-3-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142612924
(3R,6S,9S,14S)-10,13-dimethyl-17-[(2R)-5-methylhex-5-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 145050975
2-bromo-1-[(3S,8R,10S,13S,17S)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166839719

Frequently Asked Questions

What is the IUPAC name of chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The IUPAC name of chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene (CID 145154080) is chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is C=C(C)CC[C@@H](C)C1CCC2C3CCC4C[C@H](C)CCC4C3CCC21CC.CC.CCl.
What is the InChIKey of chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
The InChIKey is KXWGLBXGZWGDNC-JOTRVKHMSA-N. The full InChI is InChI=1S/C27H46.C2H6.CH3Cl/c1-6-27-16-15-23-22-11-8-19(4)17-21(22)10-12-24(23)26(27)14-13-25(27)20(5)9-7-18(2)3;2*1-2/h19-26H,2,6-17H2,1,3-5H3;1-2H3;1H3/t19-,20-,21?,22?,23?,24?,25?,26?,27?;;/m1../s1.
What are the key properties of chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene?
chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene has a molecular weight of 451.22 g/mol, XLogP of 10.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethane;(3R)-13-ethyl-3-methyl-17-[(2R)-5-methylhex-5-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145154080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).