4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one

C29H44O8 — CID 554197

IUPAC4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one
SMILESCC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3
InChIKeyNEFYSBQJYCICOG-UHFFFAOYSA-N
MW520.66 g/mol
LogP1.89
Rot. Bonds4

About 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one

4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one (PubChem CID 554197) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one
PubChem CID554197
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one
SMILESCC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
InChIInChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3
InChIKeyNEFYSBQJYCICOG-UHFFFAOYSA-N
XLogP1.89
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one?
The IUPAC name of 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one (CID 554197) is 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one.
What is the SMILES notation for 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one?
The canonical SMILES for 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one is CC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C.
What is the InChIKey of 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one?
The InChIKey is NEFYSBQJYCICOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-14-16(15(2)37-25(14)34)10-24(33)28(5,35)23-7-9-29(36)18-11-20(30)19-12-21(31)22(32)13-26(19,3)17(18)6-8-27(23,29)4/h11,14-17,19,21-24,31-33,35-36H,6-10,12-13H2,1-5H3.
What are the key properties of 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one?
4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one has a molecular weight of 520.66 g/mol, XLogP of 1.89, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydroxy-3-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)butyl]-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 554197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).