[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate

C34H40O15 — CID 78146504

IUPAC[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)c1c(OC(C)=O)c(OC(C)=O)c2c(c1OC(C)=O)C(=O)C(OC(C)=O)=C1C2(C)CCC(OC(C)=O)C1(C)C
InChIInChI=1S/C34H40O15/c1-15(35)43-13-22(14-44-16(2)36)24-28(46-18(4)38)25-26(30(48-20(6)40)29(24)47-19(5)39)34(10)12-11-23(45-17(3)37)33(8,9)32(34)31(27(25)42)49-21(7)41/h22-23H,11-14H2,1-10H3
InChIKeyYOWVHMRKWREXPA-UHFFFAOYSA-N
MW688.68 g/mol
LogP3.70
Rot. Bonds10

About [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate

[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate (PubChem CID 78146504) has the molecular formula C34H40O15 and a molecular weight of 688.68 g/mol. Its IUPAC name is [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate
PubChem CID78146504
Molecular FormulaC34H40O15
Molecular Weight688.68 g/mol
Exact Mass688.24
IUPAC Name[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate
SMILESCC(=O)OCC(COC(C)=O)c1c(OC(C)=O)c(OC(C)=O)c2c(c1OC(C)=O)C(=O)C(OC(C)=O)=C1C2(C)CCC(OC(C)=O)C1(C)C
InChIInChI=1S/C34H40O15/c1-15(35)43-13-22(14-44-16(2)36)24-28(46-18(4)38)25-26(30(48-20(6)40)29(24)47-19(5)39)34(10)12-11-23(45-17(3)37)33(8,9)32(34)31(27(25)42)49-21(7)41/h22-23H,11-14H2,1-10H3
InChIKeyYOWVHMRKWREXPA-UHFFFAOYSA-N
XLogP3.70
TPSA201.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.68
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate?
The IUPAC name of [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate (CID 78146504) is [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate?
The canonical SMILES for [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate is CC(=O)OCC(COC(C)=O)c1c(OC(C)=O)c(OC(C)=O)c2c(c1OC(C)=O)C(=O)C(OC(C)=O)=C1C2(C)CCC(OC(C)=O)C1(C)C.
What is the InChIKey of [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate?
The InChIKey is YOWVHMRKWREXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O15/c1-15(35)43-13-22(14-44-16(2)36)24-28(46-18(4)38)25-26(30(48-20(6)40)29(24)47-19(5)39)34(10)12-11-23(45-17(3)37)33(8,9)32(34)31(27(25)42)49-21(7)41/h22-23H,11-14H2,1-10H3.
What are the key properties of [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate?
[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate has a molecular weight of 688.68 g/mol, XLogP of 3.70, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate is sourced from PubChem (CID 78146504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).