methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

C24H38O4 — CID 560174

IUPACmethyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESCOC(=O)C12CCC3C(CCC4CCCCC43C)C1CCC2C1(C)OCCO1
InChIInChI=1S/C24H38O4/c1-22-12-5-4-6-16(22)7-8-17-18(22)11-13-24(21(25)26-3)19(17)9-10-20(24)23(2)27-14-15-28-23/h16-20H,4-15H2,1-3H3
InChIKeyYLEMYLYSZPIFBB-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.95
Rot. Bonds2

About methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate

methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (PubChem CID 560174) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.

Molecular Properties

Compound Namemethyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
PubChem CID560174
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate
SMILESCOC(=O)C12CCC3C(CCC4CCCCC43C)C1CCC2C1(C)OCCO1
InChIInChI=1S/C24H38O4/c1-22-12-5-4-6-16(22)7-8-17-18(22)11-13-24(21(25)26-3)19(17)9-10-20(24)23(2)27-14-15-28-23/h16-20H,4-15H2,1-3H3
InChIKeyYLEMYLYSZPIFBB-UHFFFAOYSA-N
XLogP4.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The IUPAC name of methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate (CID 560174) is methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate.
What is the SMILES notation for methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The canonical SMILES for methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is COC(=O)C12CCC3C(CCC4CCCCC43C)C1CCC2C1(C)OCCO1.
What is the InChIKey of methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
The InChIKey is YLEMYLYSZPIFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-22-12-5-4-6-16(22)7-8-17-18(22)11-13-24(21(25)26-3)19(17)9-10-20(24)23(2)27-14-15-28-23/h16-20H,4-15H2,1-3H3.
What are the key properties of methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate?
methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate has a molecular weight of 390.56 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-methyl-17-(2-methyl-1,3-dioxolan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylate is sourced from PubChem (CID 560174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).