3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

C32H48O8 — CID 56776408

IUPAC3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
SMILESCC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12
InChIInChI=1S/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)
InChIKeyCOUZJTKJINDPEN-UHFFFAOYSA-N
MW560.73 g/mol
LogP5.70
Rot. Bonds5

About 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid

3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid (PubChem CID 56776408) has the molecular formula C32H48O8 and a molecular weight of 560.73 g/mol. Its IUPAC name is 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
PubChem CID56776408
Molecular FormulaC32H48O8
Molecular Weight560.73 g/mol
Exact Mass560.33
IUPAC Name3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
SMILESCC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12
InChIInChI=1S/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35)
InChIKeyCOUZJTKJINDPEN-UHFFFAOYSA-N
XLogP5.70
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.73
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid (CID 56776408) is 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid is CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12.
What is the InChIKey of 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?
The InChIKey is COUZJTKJINDPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48O8/c1-18(33)38-20-16-22-29(4)12-10-23(39-26(37)17-24(34)35)28(2,3)21(29)9-14-30(22,5)31(6)13-8-19(27(20)31)32(7)15-11-25(36)40-32/h19-23,27H,8-17H2,1-7H3,(H,34,35).
What are the key properties of 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid?
3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid has a molecular weight of 560.73 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[12-acetyloxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxooxolan-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid is sourced from PubChem (CID 56776408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).