1-O-methyl 3-O-[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] propanedioate

C31H48O6 — CID 162956965

IUPAC1-O-methyl 3-O-[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] propanedioate
SMILESCOC(=O)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(=O)O4)CCC23C)C1(C)C
InChIInChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3
InChIKeyANHOWKNWMOVOFJ-UHFFFAOYSA-N
MW516.72 g/mol
LogP6.24
Rot. Bonds4

About 1-O-methyl 3-O-[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] propanedioate

1-O-methyl 3-O-[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] propanedioate (PubChem CID 162956965) has the molecular formula C31H48O6 and a molecular weight of 516.72 g/mol. Its IUPAC name is 1-O-methyl 3-O-[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] propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-[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] propanedioate
PubChem CID162956965
Molecular FormulaC31H48O6
Molecular Weight516.72 g/mol
Exact Mass516.35
IUPAC Name1-O-methyl 3-O-[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] propanedioate
SMILESCOC(=O)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(=O)O4)CCC23C)C1(C)C
InChIInChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3
InChIKeyANHOWKNWMOVOFJ-UHFFFAOYSA-N
XLogP6.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-methyl 3-O-[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] propanedioate with MolForge

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Related Compounds

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CID 11756374
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(S)-2-Methyl-butyric acid (3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-((2S,4R)-4-hydroxy-6-oxo-tetrahydro-pyran-2-yl)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-12-yl ester
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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[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] propanedioate?
The IUPAC name of 1-O-methyl 3-O-[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] propanedioate (CID 162956965) is 1-O-methyl 3-O-[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] propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-[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] propanedioate?
The canonical SMILES for 1-O-methyl 3-O-[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] propanedioate is COC(=O)CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C(C4(C)CCC(=O)O4)CCC23C)C1(C)C.
What is the InChIKey of 1-O-methyl 3-O-[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] propanedioate?
The InChIKey is ANHOWKNWMOVOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O6/c1-27(2)21-11-16-30(5)22(28(21,3)14-12-23(27)36-26(34)18-25(33)35-7)9-8-19-20(10-15-29(19,30)4)31(6)17-13-24(32)37-31/h19-23H,8-18H2,1-7H3.
What are the key properties of 1-O-methyl 3-O-[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] propanedioate?
1-O-methyl 3-O-[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] propanedioate has a molecular weight of 516.72 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[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] propanedioate is sourced from PubChem (CID 162956965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).