(15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione

C41H64O12 — CID 58747004

IUPAC(15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione
SMILESCC1/C=C/C=C/C=C/C=C/C(=O)C/C=C/C=C/C(O)CC2OC(O)(CC(O)CCCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)C2C
InChIInChI=1S/C41H64O12/c1-27-15-10-7-5-6-8-11-16-31(42)17-12-9-13-18-33(44)23-38-29(3)37(48)26-41(51,53-38)25-34(45)20-14-19-32(43)21-35(46)22-36(47)24-39(49)52-30(4)28(2)40(27)50/h5-13,15-16,18,27-30,32-38,40,43-48,50-51H,14,17,19-26H2,1-4H3/b7-5+,8-6+,12-9+,15-10+,16-11+,18-13+/t27?,28-,29?,30-,32?,33?,34?,35?,36?,37-,38?,40+,41?/m0/s1
InChIKeyGXAKLMCDVWCNHV-AVYZXOHJSA-N
MW748.95 g/mol
LogP3.26
Rot. Bonds

About (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione

(15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione (PubChem CID 58747004) has the molecular formula C41H64O12 and a molecular weight of 748.95 g/mol. Its IUPAC name is (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione.

Molecular Properties

Compound Name(15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione
PubChem CID58747004
Molecular FormulaC41H64O12
Molecular Weight748.95 g/mol
Exact Mass748.44
IUPAC Name(15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione
SMILESCC1/C=C/C=C/C=C/C=C/C(=O)C/C=C/C=C/C(O)CC2OC(O)(CC(O)CCCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)C2C
InChIInChI=1S/C41H64O12/c1-27-15-10-7-5-6-8-11-16-31(42)17-12-9-13-18-33(44)23-38-29(3)37(48)26-41(51,53-38)25-34(45)20-14-19-32(43)21-35(46)22-36(47)24-39(49)52-30(4)28(2)40(27)50/h5-13,15-16,18,27-30,32-38,40,43-48,50-51H,14,17,19-26H2,1-4H3/b7-5+,8-6+,12-9+,15-10+,16-11+,18-13+/t27?,28-,29?,30-,32?,33?,34?,35?,36?,37-,38?,40+,41?/m0/s1
InChIKeyGXAKLMCDVWCNHV-AVYZXOHJSA-N
XLogP3.26
TPSA214.44 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.95
LogP ≤ 53.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione?
The IUPAC name of (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione (CID 58747004) is (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione.
What is the SMILES notation for (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione?
The canonical SMILES for (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione is CC1/C=C/C=C/C=C/C=C/C(=O)C/C=C/C=C/C(O)CC2OC(O)(CC(O)CCCC(O)CC(O)CC(O)CC(=O)O[C@@H](C)[C@H](C)[C@@H]1O)C[C@H](O)C2C.
What is the InChIKey of (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione?
The InChIKey is GXAKLMCDVWCNHV-AVYZXOHJSA-N. The full InChI is InChI=1S/C41H64O12/c1-27-15-10-7-5-6-8-11-16-31(42)17-12-9-13-18-33(44)23-38-29(3)37(48)26-41(51,53-38)25-34(45)20-14-19-32(43)21-35(46)22-36(47)24-39(49)52-30(4)28(2)40(27)50/h5-13,15-16,18,27-30,32-38,40,43-48,50-51H,14,17,19-26H2,1-4H3/b7-5+,8-6+,12-9+,15-10+,16-11+,18-13+/t27?,28-,29?,30-,32?,33?,34?,35?,36?,37-,38?,40+,41?/m0/s1.
What are the key properties of (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione?
(15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione has a molecular weight of 748.95 g/mol, XLogP of 3.26, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16R,17R,19E,21E,23E,25E,29E,31E,37S)-1,3,7,9,11,17,33,37-octahydroxy-15,16,18,36-tetramethyl-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,29,31-hexaene-13,27-dione is sourced from PubChem (CID 58747004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).