[(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

C30H46O7 — CID 44584723

IUPAC[(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3C(=O)O[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C30H46O7/c1-16-24-19(37-18(3)32)13-21-28(6)12-9-20-27(4,5)10-8-11-30(20,15-35-17(2)31)22(28)14-23(33)29(21,7)25(24)26(34)36-16/h16,19-25,33H,8-15H2,1-7H3/t16-,19-,20-,21-,22-,23+,24+,25+,28-,29+,30+/m0/s1
InChIKeyFVEKBVKKECHRJP-QQCVVQJISA-N
MW518.69 g/mol
LogP4.68
Rot. Bonds3

About [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

[(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (PubChem CID 44584723) has the molecular formula C30H46O7 and a molecular weight of 518.69 g/mol. Its IUPAC name is [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
PubChem CID44584723
Molecular FormulaC30H46O7
Molecular Weight518.69 g/mol
Exact Mass518.32
IUPAC Name[(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3C(=O)O[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C30H46O7/c1-16-24-19(37-18(3)32)13-21-28(6)12-9-20-27(4,5)10-8-11-30(20,15-35-17(2)31)22(28)14-23(33)29(21,7)25(24)26(34)36-16/h16,19-25,33H,8-15H2,1-7H3/t16-,19-,20-,21-,22-,23+,24+,25+,28-,29+,30+/m0/s1
InChIKeyFVEKBVKKECHRJP-QQCVVQJISA-N
XLogP4.68
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The IUPAC name of [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (CID 44584723) is [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.
What is the SMILES notation for [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The canonical SMILES for [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate is CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@]1(C)[C@@H]2C[C@@H](O)[C@]2(C)[C@H]3C(=O)O[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The InChIKey is FVEKBVKKECHRJP-QQCVVQJISA-N. The full InChI is InChI=1S/C30H46O7/c1-16-24-19(37-18(3)32)13-21-28(6)12-9-20-27(4,5)10-8-11-30(20,15-35-17(2)31)22(28)14-23(33)29(21,7)25(24)26(34)36-16/h16,19-25,33H,8-15H2,1-7H3/t16-,19-,20-,21-,22-,23+,24+,25+,28-,29+,30+/m0/s1.
What are the key properties of [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
[(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate has a molecular weight of 518.69 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aR,4S,5aS,5bR,7aS,11aR,11bS,13R,13aS,13bS)-4-acetyloxy-13-hydroxy-3,5b,8,8,13a-pentamethyl-1-oxo-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-3H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate is sourced from PubChem (CID 44584723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).