4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C30H48O — CID 4205159

IUPAC4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3
InChIKeyQQWIMVRGPKFDGM-UHFFFAOYSA-N
MW424.71 g/mol
LogP8.54
Rot. Bonds4

About 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 4205159) has the molecular formula C30H48O and a molecular weight of 424.71 g/mol. Its IUPAC name is 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID4205159
Molecular FormulaC30H48O
Molecular Weight424.71 g/mol
Exact Mass424.37
IUPAC Name4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C
InChIInChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3
InChIKeyQQWIMVRGPKFDGM-UHFFFAOYSA-N
XLogP8.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.71
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 4205159) is 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CC(C)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C.
What is the InChIKey of 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QQWIMVRGPKFDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,12,21-23,25H,9,11,13-19H2,1-8H3.
What are the key properties of 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 424.71 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 4205159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).