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

C29H33NO9 — CID 72549722

IUPAC[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33NO9/c1-14(2)18-21(32)19-20(23(34)22(18)33)29(6)13-7-12-28(4,5)26(29)25(24(19)38-15(3)31)39-27(35)16-8-10-17(11-9-16)30(36)37/h8-11,14,24-26,32H,7,12-13H2,1-6H3/t24-,25+,26-,29+/m0/s1
InChIKeyPJSCMARYEKWFLK-XWDJFTLGSA-N
MW539.58 g/mol
LogP4.81
Rot. Bonds5

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

[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate (PubChem CID 72549722) has the molecular formula C29H33NO9 and a molecular weight of 539.58 g/mol. Its IUPAC name is [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate
PubChem CID72549722
Molecular FormulaC29H33NO9
Molecular Weight539.58 g/mol
Exact Mass539.22
IUPAC Name[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H33NO9/c1-14(2)18-21(32)19-20(23(34)22(18)33)29(6)13-7-12-28(4,5)26(29)25(24(19)38-15(3)31)39-27(35)16-8-10-17(11-9-16)30(36)37/h8-11,14,24-26,32H,7,12-13H2,1-6H3/t24-,25+,26-,29+/m0/s1
InChIKeyPJSCMARYEKWFLK-XWDJFTLGSA-N
XLogP4.81
TPSA150.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.58
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate?
The IUPAC name of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate (CID 72549722) is [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate.
What is the SMILES notation for [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate?
The canonical SMILES for [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate is CC(=O)O[C@H]1C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate?
The InChIKey is PJSCMARYEKWFLK-XWDJFTLGSA-N. The full InChI is InChI=1S/C29H33NO9/c1-14(2)18-21(32)19-20(23(34)22(18)33)29(6)13-7-12-28(4,5)26(29)25(24(19)38-15(3)31)39-27(35)16-8-10-17(11-9-16)30(36)37/h8-11,14,24-26,32H,7,12-13H2,1-6H3/t24-,25+,26-,29+/m0/s1.
What are the key properties of [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate?
[(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate has a molecular weight of 539.58 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4bS,8aS,9S,10S)-10-acetyloxy-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] 4-nitrobenzoate is sourced from PubChem (CID 72549722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).