17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

C29H48O2 — CID 543599

IUPAC17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3
InChIKeyHMMVBUVVQLUGQA-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.49
Rot. Bonds6

About 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 543599) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID543599
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3
InChIKeyHMMVBUVVQLUGQA-UHFFFAOYSA-N
XLogP7.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 543599) is 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CCC(CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C)C(C)C.
What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is HMMVBUVVQLUGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3.
What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione has a molecular weight of 428.70 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 543599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).