methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate

C31H46O6 — CID 72773623

IUPACmethyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
SMILESCOC(=O)C(C)=CC(O)CC(C)C1(C)CC(=O)C2=C3CCC4C(C)(C)C(=O)CCC4(C)C3(O)CCC21C
InChIInChI=1S/C31H46O6/c1-18(26(35)37-8)15-20(32)16-19(2)30(7)17-22(33)25-21-9-10-23-27(3,4)24(34)11-12-28(23,5)31(21,36)14-13-29(25,30)6/h15,19-20,23,32,36H,9-14,16-17H2,1-8H3
InChIKeyATVYXXWJIBEFNA-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.11
Rot. Bonds5

About methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate

methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate (PubChem CID 72773623) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
PubChem CID72773623
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Namemethyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate
SMILESCOC(=O)C(C)=CC(O)CC(C)C1(C)CC(=O)C2=C3CCC4C(C)(C)C(=O)CCC4(C)C3(O)CCC21C
InChIInChI=1S/C31H46O6/c1-18(26(35)37-8)15-20(32)16-19(2)30(7)17-22(33)25-21-9-10-23-27(3,4)24(34)11-12-28(23,5)31(21,36)14-13-29(25,30)6/h15,19-20,23,32,36H,9-14,16-17H2,1-8H3
InChIKeyATVYXXWJIBEFNA-UHFFFAOYSA-N
XLogP5.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate?
The IUPAC name of methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate (CID 72773623) is methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate.
What is the SMILES notation for methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate?
The canonical SMILES for methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate is COC(=O)C(C)=CC(O)CC(C)C1(C)CC(=O)C2=C3CCC4C(C)(C)C(=O)CCC4(C)C3(O)CCC21C.
What is the InChIKey of methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate?
The InChIKey is ATVYXXWJIBEFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O6/c1-18(26(35)37-8)15-20(32)16-19(2)30(7)17-22(33)25-21-9-10-23-27(3,4)24(34)11-12-28(23,5)31(21,36)14-13-29(25,30)6/h15,19-20,23,32,36H,9-14,16-17H2,1-8H3.
What are the key properties of methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate?
methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate has a molecular weight of 514.70 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-6-(9-hydroxy-4,4,10,13,17-pentamethyl-3,15-dioxo-1,2,5,6,7,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enoate is sourced from PubChem (CID 72773623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).