methyl (5R,8R,9S,10S,13R,14S,17S)-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 91699071

IUPACmethyl (5R,8R,9S,10S,13R,14S,17S)-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)[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2C1(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/t16-,17-,18+,19+,20-,22+,24-/m1/s1
InChIKeyYLEMYLYSZPIFBB-SONBGANOSA-N
MW390.56 g/mol
LogP4.95
Rot. Bonds2

About methyl (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 91699071) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is methyl (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 CID91699071
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Namemethyl (5R,8R,9S,10S,13R,14S,17S)-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)[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2C1(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/t16-,17-,18+,19+,20-,22+,24-/m1/s1
InChIKeyYLEMYLYSZPIFBB-SONBGANOSA-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 (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 91699071) is methyl (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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)[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2C1(C)OCCO1.
What is the InChIKey of methyl (5R,8R,9S,10S,13R,14S,17S)-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-SONBGANOSA-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/t16-,17-,18+,19+,20-,22+,24-/m1/s1.
What are the key properties of methyl (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 (5R,8R,9S,10S,13R,14S,17S)-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 91699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).