ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

C39H76 — CID 145154089

IUPACethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C.C=C(CCCC)CCC(C)C1CCC2C3C(C)CC4CC(C)CCC4(C)C3CCC12C.CC.CC.CC
InChIInChI=1S/C31H54.3C2H6.C2H4/c1-8-9-10-21(2)11-12-23(4)26-13-14-27-29-24(5)20-25-19-22(3)15-17-30(25,6)28(29)16-18-31(26,27)7;4*1-2/h22-29H,2,8-20H2,1,3-7H3;3*1-2H3;1-2H2
InChIKeyOOVNDZYTLROFBN-UHFFFAOYSA-N
MW545.04 g/mol
LogP13.57
Rot. Bonds7

About ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene

ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 145154089) has the molecular formula C39H76 and a molecular weight of 545.04 g/mol. Its IUPAC name is ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID145154089
Molecular FormulaC39H76
Molecular Weight545.04 g/mol
Exact Mass544.59
IUPAC Nameethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C.C=C(CCCC)CCC(C)C1CCC2C3C(C)CC4CC(C)CCC4(C)C3CCC12C.CC.CC.CC
InChIInChI=1S/C31H54.3C2H6.C2H4/c1-8-9-10-21(2)11-12-23(4)26-13-14-27-29-24(5)20-25-19-22(3)15-17-30(25,6)28(29)16-18-31(26,27)7;4*1-2/h22-29H,2,8-20H2,1,3-7H3;3*1-2H3;1-2H2
InChIKeyOOVNDZYTLROFBN-UHFFFAOYSA-N
XLogP13.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.04
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 145154089) is ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=C.C=C(CCCC)CCC(C)C1CCC2C3C(C)CC4CC(C)CCC4(C)C3CCC12C.CC.CC.CC.
What is the InChIKey of ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is OOVNDZYTLROFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54.3C2H6.C2H4/c1-8-9-10-21(2)11-12-23(4)26-13-14-27-29-24(5)20-25-19-22(3)15-17-30(25,6)28(29)16-18-31(26,27)7;4*1-2/h22-29H,2,8-20H2,1,3-7H3;3*1-2H3;1-2H2.
What are the key properties of ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 545.04 g/mol, XLogP of 13.57, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;3,7,10,13-tetramethyl-17-(5-methylidenenonan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 145154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).