[(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

C31H46O7 — CID 25158707

IUPAC[(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@H](OC(C)=O)C4=CO[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H46O7/c1-18(32)36-17-31-12-8-11-28(4,5)23(31)9-13-29(6)24(31)10-14-30(7)25(29)15-22(37-19(2)33)21-16-35-27(26(21)30)38-20(3)34/h16,22-27H,8-15,17H2,1-7H3/t22-,23-,24-,25-,26+,27-,29+,30-,31+/m0/s1
InChIKeyWKNPZHVTIXXKDH-NXZGYMOBSA-N
MW530.70 g/mol
LogP5.95
Rot. Bonds4

About [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate

[(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (PubChem CID 25158707) has the molecular formula C31H46O7 and a molecular weight of 530.70 g/mol. Its IUPAC name is [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
PubChem CID25158707
Molecular FormulaC31H46O7
Molecular Weight530.70 g/mol
Exact Mass530.32
IUPAC Name[(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate
SMILESCC(=O)OC[C@]12CCCC(C)(C)[C@@H]1CC[C@@]1(C)[C@@H]3C[C@H](OC(C)=O)C4=CO[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C31H46O7/c1-18(32)36-17-31-12-8-11-28(4,5)23(31)9-13-29(6)24(31)10-14-30(7)25(29)15-22(37-19(2)33)21-16-35-27(26(21)30)38-20(3)34/h16,22-27H,8-15,17H2,1-7H3/t22-,23-,24-,25-,26+,27-,29+,30-,31+/m0/s1
InChIKeyWKNPZHVTIXXKDH-NXZGYMOBSA-N
XLogP5.95
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The IUPAC name of [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate (CID 25158707) is [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate.
What is the SMILES notation for [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The canonical SMILES for [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[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]3C[C@H](OC(C)=O)C4=CO[C@@H](OC(C)=O)[C@@H]4[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
The InChIKey is WKNPZHVTIXXKDH-NXZGYMOBSA-N. The full InChI is InChI=1S/C31H46O7/c1-18(32)36-17-31-12-8-11-28(4,5)23(31)9-13-29(6)24(31)10-14-30(7)25(29)15-22(37-19(2)33)21-16-35-27(26(21)30)38-20(3)34/h16,22-27H,8-15,17H2,1-7H3/t22-,23-,24-,25-,26+,27-,29+,30-,31+/m0/s1.
What are the key properties of [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate?
[(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate has a molecular weight of 530.70 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5aS,5bS,7aS,11aR,11bS,13aS,13bR)-1,4-diacetyloxy-5b,8,8,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-11a-yl]methyl acetate is sourced from PubChem (CID 25158707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).