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

C29H42O6 — CID 11443149

IUPAC[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-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]3CC=C4C(=O)O[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H42O6/c1-17(30)33-16-29-13-7-12-26(3,4)20(29)10-14-27(5)21-9-8-19-23(28(21,6)15-11-22(27)29)25(34-18(2)31)35-24(19)32/h8,20-23,25H,7,9-16H2,1-6H3/t20-,21-,22-,23+,25+,27-,28-,29+/m0/s1
InChIKeyHTBVRXFAQQUUQL-OFFJBMDCSA-N
MW486.65 g/mol
LogP5.59
Rot. Bonds3

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

[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (PubChem CID 11443149) has the molecular formula C29H42O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
PubChem CID11443149
Molecular FormulaC29H42O6
Molecular Weight486.65 g/mol
Exact Mass486.30
IUPAC Name[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-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]3CC=C4C(=O)O[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C29H42O6/c1-17(30)33-16-29-13-7-12-26(3,4)20(29)10-14-27(5)21-9-8-19-23(28(21,6)15-11-22(27)29)25(34-18(2)31)35-24(19)32/h8,20-23,25H,7,9-16H2,1-6H3/t20-,21-,22-,23+,25+,27-,28-,29+/m0/s1
InChIKeyHTBVRXFAQQUUQL-OFFJBMDCSA-N
XLogP5.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-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 [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The IUPAC name of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (CID 11443149) is [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.
What is the SMILES notation for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The canonical SMILES for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-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]3CC=C4C(=O)O[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The InChIKey is HTBVRXFAQQUUQL-OFFJBMDCSA-N. The full InChI is InChI=1S/C29H42O6/c1-17(30)33-16-29-13-7-12-26(3,4)20(29)10-14-27(5)21-9-8-19-23(28(21,6)15-11-22(27)29)25(34-18(2)31)35-24(19)32/h8,20-23,25H,7,9-16H2,1-6H3/t20-,21-,22-,23+,25+,27-,28-,29+/m0/s1.
What are the key properties of [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
[(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate has a molecular weight of 486.65 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1-acetyloxy-5b,8,8,13a-tetramethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate is sourced from PubChem (CID 11443149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).