10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene

C47H78 — CID 177343247

IUPAC10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene
SMILESC=C(CCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)CCCC1CCC2CC3CCC4CCCCC4(C)C3CC12C
InChIInChI=1S/C47H78/c1-33(14-12-18-38-21-22-39-31-34-19-20-35-16-9-11-29-45(35,3)43(34)32-47(38,39)5)13-6-7-15-37-24-26-41-40-25-23-36-17-8-10-28-44(36,2)42(40)27-30-46(37,41)4/h34-43H,1,6-32H2,2-5H3
InChIKeyKIDUMKBRJVUWQS-UHFFFAOYSA-N
MW643.14 g/mol
LogP14.37
Rot. Bonds9

About 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene

10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene (PubChem CID 177343247) has the molecular formula C47H78 and a molecular weight of 643.14 g/mol. Its IUPAC name is 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene.

Molecular Properties

Compound Name10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene
PubChem CID177343247
Molecular FormulaC47H78
Molecular Weight643.14 g/mol
Exact Mass642.61
IUPAC Name10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene
SMILESC=C(CCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)CCCC1CCC2CC3CCC4CCCCC4(C)C3CC12C
InChIInChI=1S/C47H78/c1-33(14-12-18-38-21-22-39-31-34-19-20-35-16-9-11-29-45(35,3)43(34)32-47(38,39)5)13-6-7-15-37-24-26-41-40-25-23-36-17-8-10-28-44(36,2)42(40)27-30-46(37,41)4/h34-43H,1,6-32H2,2-5H3
InChIKeyKIDUMKBRJVUWQS-UHFFFAOYSA-N
XLogP14.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.14
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene with MolForge

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Related Compounds

6-[(10S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
CID 145266290
bis(4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid);ethane
CID 143727484
acetylene;4-[(5S,8S,10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid;ethene
CID 145266334
(10S,13R,17S)-17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145261158
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanoic acid;methylcyclopropane
CID 145259153
4-[4-[(10S,13R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butylamino]butan-1-ol
CID 143658974
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295
(8S,9S,10S,13R,14S,17S)-17-(2-deuterioethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 175705934
(10S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145022140
N,N'-diamino-4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanimidamide
CID 130361917
4-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)butanal;methanol
CID 177226509
(5S,8S,9S,10S,13R,14S,17S)-17-(2-bromoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 140981764

Frequently Asked Questions

What is the IUPAC name of 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene?
The IUPAC name of 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene (CID 177343247) is 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene.
What is the SMILES notation for 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene?
The canonical SMILES for 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene is C=C(CCCCC1CCC2C3CCC4CCCCC4(C)C3CCC12C)CCCC1CCC2CC3CCC4CCCCC4(C)C3CC12C.
What is the InChIKey of 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene?
The InChIKey is KIDUMKBRJVUWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H78/c1-33(14-12-18-38-21-22-39-31-34-19-20-35-16-9-11-29-45(35,3)43(34)32-47(38,39)5)13-6-7-15-37-24-26-41-40-25-23-36-17-8-10-28-44(36,2)42(40)27-30-46(37,41)4/h34-43H,1,6-32H2,2-5H3.
What are the key properties of 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene?
10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene has a molecular weight of 643.14 g/mol, XLogP of 14.37, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[8-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-methylideneoctyl]-10a,11b-dimethyl-2,3,4,4a,5,6,6a,7,7a,8,9,10,11,11a-tetradecahydro-1H-cyclopenta[b]phenanthrene is sourced from PubChem (CID 177343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).