[(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] butanoate

C26H36O7 — CID 72549723

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] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C26H36O7/c1-8-10-15(28)33-23-22(32-14(4)27)17-18(21(31)20(30)16(13(2)3)19(17)29)26(7)12-9-11-25(5,6)24(23)26/h13,22-24,29H,8-12H2,1-7H3/t22-,23+,24-,26+/m0/s1
InChIKeyOBXQDRDRWWMAAD-CONSUNNSSA-N
MW460.57 g/mol
LogP4.39
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] butanoate

[(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] butanoate (PubChem CID 72549723) has the molecular formula C26H36O7 and a molecular weight of 460.57 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] butanoate.

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] butanoate
PubChem CID72549723
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
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] butanoate
SMILESCCCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C26H36O7/c1-8-10-15(28)33-23-22(32-14(4)27)17-18(21(31)20(30)16(13(2)3)19(17)29)26(7)12-9-11-25(5,6)24(23)26/h13,22-24,29H,8-12H2,1-7H3/t22-,23+,24-,26+/m0/s1
InChIKeyOBXQDRDRWWMAAD-CONSUNNSSA-N
XLogP4.39
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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] butanoate 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] butanoate?
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] butanoate (CID 72549723) 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] butanoate.
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] butanoate?
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] butanoate is CCCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(=O)C(C(C)C)=C2O)[C@@]2(C)CCCC(C)(C)[C@H]12.
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] butanoate?
The InChIKey is OBXQDRDRWWMAAD-CONSUNNSSA-N. The full InChI is InChI=1S/C26H36O7/c1-8-10-15(28)33-23-22(32-14(4)27)17-18(21(31)20(30)16(13(2)3)19(17)29)26(7)12-9-11-25(5,6)24(23)26/h13,22-24,29H,8-12H2,1-7H3/t22-,23+,24-,26+/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] butanoate?
[(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] butanoate has a molecular weight of 460.57 g/mol, XLogP of 4.39, 5 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-1-hydroxy-4b,8,8-trimethyl-3,4-dioxo-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-9-yl] butanoate is sourced from PubChem (CID 72549723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).