[(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

C29H33ClO7 — CID 25211156

IUPAC[(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
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]1O
InChIInChI=1S/C29H33ClO7/c1-14(2)18-21(32)19-20(22(33)24(18)37-27(35)16-8-10-17(30)11-9-16)29(6)13-7-12-28(4,5)26(29)23(34)25(19)36-15(3)31/h8-11,14,23,25-26,34H,7,12-13H2,1-6H3/t23-,25+,26+,29-/m1/s1
InChIKeyFGGHUBJAMFXTAO-YQASLYCHSA-N
MW529.03 g/mol
LogP4.99
Rot. Bonds4

About [(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

[(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 (PubChem CID 25211156) has the molecular formula C29H33ClO7 and a molecular weight of 529.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID25211156
Molecular FormulaC29H33ClO7
Molecular Weight529.03 g/mol
Exact Mass528.19
IUPAC Name[(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
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]1O
InChIInChI=1S/C29H33ClO7/c1-14(2)18-21(32)19-20(22(33)24(18)37-27(35)16-8-10-17(30)11-9-16)29(6)13-7-12-28(4,5)26(29)23(34)25(19)36-15(3)31/h8-11,14,23,25-26,34H,7,12-13H2,1-6H3/t23-,25+,26+,29-/m1/s1
InChIKeyFGGHUBJAMFXTAO-YQASLYCHSA-N
XLogP4.99
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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]1O.
What is the InChIKey of [(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?
The InChIKey is FGGHUBJAMFXTAO-YQASLYCHSA-N. The full InChI is InChI=1S/C29H33ClO7/c1-14(2)18-21(32)19-20(22(33)24(18)37-27(35)16-8-10-17(30)11-9-16)29(6)13-7-12-28(4,5)26(29)23(34)25(19)36-15(3)31/h8-11,14,23,25-26,34H,7,12-13H2,1-6H3/t23-,25+,26+,29-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 529.03 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 25211156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).