[(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-nitrobenzoate

C29H33NO9 — CID 73350828

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-nitrobenzoate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C29H33NO9/c1-14(2)18-21(32)19-20(22(33)24(18)39-27(35)16-8-10-17(11-9-16)30(36)37)29(6)13-7-12-28(4,5)26(29)23(34)25(19)38-15(3)31/h8-11,14,23,25-26,34H,7,12-13H2,1-6H3/t23-,25+,26+,29-/m1/s1
InChIKeyRFWAWKPCIWWYGD-YQASLYCHSA-N
MW539.58 g/mol
LogP4.25
Rot. Bonds5

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-nitrobenzoate

[(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-nitrobenzoate (PubChem CID 73350828) has the molecular formula C29H33NO9 and a molecular weight of 539.58 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-nitrobenzoate.

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-nitrobenzoate
PubChem CID73350828
Molecular FormulaC29H33NO9
Molecular Weight539.58 g/mol
Exact Mass539.22
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-nitrobenzoate
SMILESCC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc([N+](=O)[O-])cc3)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O
InChIInChI=1S/C29H33NO9/c1-14(2)18-21(32)19-20(22(33)24(18)39-27(35)16-8-10-17(11-9-16)30(36)37)29(6)13-7-12-28(4,5)26(29)23(34)25(19)38-15(3)31/h8-11,14,23,25-26,34H,7,12-13H2,1-6H3/t23-,25+,26+,29-/m1/s1
InChIKeyRFWAWKPCIWWYGD-YQASLYCHSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-nitrobenzoate 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 [(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-nitrobenzoate?
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-nitrobenzoate (CID 73350828) 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-nitrobenzoate.
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-nitrobenzoate?
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-nitrobenzoate is CC(=O)O[C@H]1C2=C(C(=O)C(OC(=O)c3ccc([N+](=O)[O-])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-nitrobenzoate?
The InChIKey is RFWAWKPCIWWYGD-YQASLYCHSA-N. The full InChI is InChI=1S/C29H33NO9/c1-14(2)18-21(32)19-20(22(33)24(18)39-27(35)16-8-10-17(11-9-16)30(36)37)29(6)13-7-12-28(4,5)26(29)23(34)25(19)38-15(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-nitrobenzoate?
[(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-nitrobenzoate has a molecular weight of 539.58 g/mol, XLogP of 4.25, 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-9-hydroxy-4b,8,8-trimethyl-1,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 73350828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).