methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate

C31H52O4 — CID 580393

IUPACmethyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)C1CC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)CC12OCCO2
InChIInChI=1S/C31H52O4/c1-20(2)8-7-9-21(3)24-12-13-25-23-11-10-22-18-31(34-16-17-35-31)27(28(32)33-6)19-30(22,5)26(23)14-15-29(24,25)4/h20-27H,7-19H2,1-6H3
InChIKeyQUBLXKHDGNLRJM-UHFFFAOYSA-N
MW488.75 g/mol
LogP7.25
Rot. Bonds6

About methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate

methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate (PubChem CID 580393) has the molecular formula C31H52O4 and a molecular weight of 488.75 g/mol. Its IUPAC name is methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate.

Molecular Properties

Compound Namemethyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate
PubChem CID580393
Molecular FormulaC31H52O4
Molecular Weight488.75 g/mol
Exact Mass488.39
IUPAC Namemethyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate
SMILESCOC(=O)C1CC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)CC12OCCO2
InChIInChI=1S/C31H52O4/c1-20(2)8-7-9-21(3)24-12-13-25-23-11-10-22-18-31(34-16-17-35-31)27(28(32)33-6)19-30(22,5)26(23)14-15-29(24,25)4/h20-27H,7-19H2,1-6H3
InChIKeyQUBLXKHDGNLRJM-UHFFFAOYSA-N
XLogP7.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate?
The IUPAC name of methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate (CID 580393) is methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate.
What is the SMILES notation for methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate?
The canonical SMILES for methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate is COC(=O)C1CC2(C)C(CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)CC12OCCO2.
What is the InChIKey of methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate?
The InChIKey is QUBLXKHDGNLRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O4/c1-20(2)8-7-9-21(3)24-12-13-25-23-11-10-22-18-31(34-16-17-35-31)27(28(32)33-6)19-30(22,5)26(23)14-15-29(24,25)4/h20-27H,7-19H2,1-6H3.
What are the key properties of methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate?
methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate has a molecular weight of 488.75 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-2-carboxylate is sourced from PubChem (CID 580393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).