methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate

C30H42O5 — CID 75597501

IUPACmethyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate
SMILESC=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)OC
InChIInChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3
InChIKeyNZJIIJSJLBIJDO-UHFFFAOYSA-N
MW482.66 g/mol
LogP5.66
Rot. Bonds6

About methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate

methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate (PubChem CID 75597501) has the molecular formula C30H42O5 and a molecular weight of 482.66 g/mol. Its IUPAC name is methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate
PubChem CID75597501
Molecular FormulaC30H42O5
Molecular Weight482.66 g/mol
Exact Mass482.30
IUPAC Namemethyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate
SMILESC=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)OC
InChIInChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3
InChIKeyNZJIIJSJLBIJDO-UHFFFAOYSA-N
XLogP5.66
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate?
The IUPAC name of methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate (CID 75597501) is methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate.
What is the SMILES notation for methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate?
The canonical SMILES for methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate is C=C(CCC(C)C1CCC2C3=C(C(=O)CC21C)C1(C)CCC(=O)C(C)C1CC3=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate?
The InChIKey is NZJIIJSJLBIJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O5/c1-16(18(3)28(34)35-7)8-9-17(2)20-10-11-21-26-24(32)14-22-19(4)23(31)12-13-29(22,5)27(26)25(33)15-30(20,21)6/h17-22H,1,8-15H2,2-7H3.
What are the key properties of methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate?
methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate has a molecular weight of 482.66 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-methylidene-6-(4,10,13-trimethyl-3,7,11-trioxo-1,2,4,5,6,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)heptanoate is sourced from PubChem (CID 75597501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).