ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C36H74 — CID 162753511

IUPACethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=CC(C)(C)C1CCC2C3CCC4(C)CC(C)CCC4(C)C3CCC21C.CC.CC.CC.CC.CC
InChIInChI=1S/C26H44.5C2H6/c1-8-23(3,4)22-10-9-20-19-12-14-24(5)17-18(2)11-16-26(24,7)21(19)13-15-25(20,22)6;5*1-2/h8,18-22H,1,9-17H2,2-7H3;5*1-2H3
InChIKeySVRUOMQAUNGVOK-UHFFFAOYSA-N
MW506.99 g/mol
LogP13.01
Rot. Bonds2

About ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 162753511) has the molecular formula C36H74 and a molecular weight of 506.99 g/mol. Its IUPAC name is ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID162753511
Molecular FormulaC36H74
Molecular Weight506.99 g/mol
Exact Mass506.58
IUPAC Nameethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC=CC(C)(C)C1CCC2C3CCC4(C)CC(C)CCC4(C)C3CCC21C.CC.CC.CC.CC.CC
InChIInChI=1S/C26H44.5C2H6/c1-8-23(3,4)22-10-9-20-19-12-14-24(5)17-18(2)11-16-26(24,7)21(19)13-15-25(20,22)6;5*1-2/h8,18-22H,1,9-17H2,2-7H3;5*1-2H3
InChIKeySVRUOMQAUNGVOK-UHFFFAOYSA-N
XLogP13.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene with MolForge

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Related Compounds

3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 162753512
1-(3,5,10,13-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 142612928
6a,8,10a,12a-tetramethyl-1-prop-1-en-2-yl-2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12-tetradecahydro-1H-chrysene;ethane
CID 155752383
methane;1-[(8R)-2,6,8,17-tetramethyl-16-tetracyclo[9.8.0.02,8.012,17]nonadecanyl]prop-2-en-1-ol
CID 155751174
5,10,13,17-tetramethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 143398911
(5S,10R,13S)-17-(1,1-dihydroxyethyl)-5,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 162753519
1-[(5S)-17-hydroxy-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]ethanone
CID 2748238
ethane;17-ethyl-5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 145177952
ethane;3-ethyl-5,10,13-trimethyl-17-(2-methylprop-2-enyl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 142566751
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171068696
(2R)-2-[(3S,8S,9S,10R,13S,14S,17S)-3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]but-3-yn-2-ol
CID 58100326
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxypent-4-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166065543

Frequently Asked Questions

What is the IUPAC name of ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 162753511) is ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C=CC(C)(C)C1CCC2C3CCC4(C)CC(C)CCC4(C)C3CCC21C.CC.CC.CC.CC.CC.
What is the InChIKey of ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is SVRUOMQAUNGVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44.5C2H6/c1-8-23(3,4)22-10-9-20-19-12-14-24(5)17-18(2)11-16-26(24,7)21(19)13-15-25(20,22)6;5*1-2/h8,18-22H,1,9-17H2,2-7H3;5*1-2H3.
What are the key properties of ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 506.99 g/mol, XLogP of 13.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,5,10,13-tetramethyl-17-(2-methylbut-3-en-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 162753511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).