[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate

C36H36Cl2O8 — CID 73347717

IUPAC[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H36Cl2O8/c1-18(2)24-27(40)25-26(28(41)29(24)45-33(42)20-8-12-22(37)13-9-20)36(6)17-7-16-35(4,5)32(36)31(30(25)44-19(3)39)46-34(43)21-10-14-23(38)15-11-21/h8-15,18,30-32H,7,16-17H2,1-6H3/t30-,31+,32-,36+/m0/s1
InChIKeyNXWZBGAGOZJUNZ-BSYZOHBLSA-N
MW667.58 g/mol
LogP7.51
Rot. Bonds6

About [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate

[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate (PubChem CID 73347717) has the molecular formula C36H36Cl2O8 and a molecular weight of 667.58 g/mol. Its IUPAC name is [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate
PubChem CID73347717
Molecular FormulaC36H36Cl2O8
Molecular Weight667.58 g/mol
Exact Mass666.18
IUPAC Name[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C36H36Cl2O8/c1-18(2)24-27(40)25-26(28(41)29(24)45-33(42)20-8-12-22(37)13-9-20)36(6)17-7-16-35(4,5)32(36)31(30(25)44-19(3)39)46-34(43)21-10-14-23(38)15-11-21/h8-15,18,30-32H,7,16-17H2,1-6H3/t30-,31+,32-,36+/m0/s1
InChIKeyNXWZBGAGOZJUNZ-BSYZOHBLSA-N
XLogP7.51
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.58
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate with MolForge

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Related Compounds

Roy-Bz
CID 49777789
[(4bS,8aS,9S,10S)-10-acetyloxy-9-hydroxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-chlorobenzoate
CID 25211156
[2-[4-(4-Chlorophenyl)cyclohexyl]-3,4-dioxonaphthalen-1-yl] decanoate
CID 44513997
4-[1-(4-Chlorobenzoyl)ethoxy]-3,5,5-trimethyl-6-phenyl-5,6-dihydro-2-pyranone
CID 2941803
ethyl (1S)-4-benzoyloxy-1-(4-chlorophenyl)-1H-isochromene-3-carboxylate
CID 57381232
4-benzoyl-5-(4-chlorophenyl)-3-methoxy-2(5H)-furanone
CID 145918948
4-(4-chlorophenyl)cyclohexane-1-carbaldehyde;(3Z)-3-[[4-(4-chlorophenyl)cyclohexyl]methylidene]isochromene-1,4-dione;isochromene-1,4-dione;methyl 4-(4-chlorophenyl)cyclohexane-1-carboxylate;triiodide
CID 160984432
[(4bS,9R)-3-benzoyloxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] benzoate
CID 168111944
(2R)-4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 1515974
(2S)-4-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 1515975
(2R)-4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 1515976
(2S)-4-[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 1515977

Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate?
The IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate (CID 73347717) is [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate.
What is the SMILES notation for [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate?
The canonical SMILES for [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate is CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc(Cl)cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate?
The InChIKey is NXWZBGAGOZJUNZ-BSYZOHBLSA-N. The full InChI is InChI=1S/C36H36Cl2O8/c1-18(2)24-27(40)25-26(28(41)29(24)45-33(42)20-8-12-22(37)13-9-20)36(6)17-7-16-35(4,5)32(36)31(30(25)44-19(3)39)46-34(43)21-10-14-23(38)15-11-21/h8-15,18,30-32H,7,16-17H2,1-6H3/t30-,31+,32-,36+/m0/s1.
What are the key properties of [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate?
[(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate has a molecular weight of 667.58 g/mol, XLogP of 7.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS,9S,10S)-10-acetyloxy-3-(4-chlorobenzoyl)oxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-chlorobenzoate is sourced from PubChem (CID 73347717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).