(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol

C40H40O8 — CID 5481978

IUPAC(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol
SMILESCC1(C)CC2c3cc(c(O)cc3O)[C@@H]3COc4c(ccc5c4C(CC(C)(C)O5)c4cc(c(O)cc4O)[C@@H]4COc5c(ccc(c52)O1)C4)C3
InChIInChI=1S/C40H40O8/c1-39(2)15-27-25-11-23(29(41)13-31(25)43)21-10-20-6-8-34-36(38(20)46-18-21)28(16-40(3,4)48-34)26-12-24(30(42)14-32(26)44)22-9-19-5-7-33(47-39)35(27)37(19)45-17-22/h5-8,11-14,21-22,27-28,41-44H,9-10,15-18H2,1-4H3/t21-,22-,27?,28?/m0/s1
InChIKeyBQFHBZCGWQIXCC-SUZCJKPRSA-N
MW648.75 g/mol
LogP7.65
Rot. Bonds

About (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol

(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol (PubChem CID 5481978) has the molecular formula C40H40O8 and a molecular weight of 648.75 g/mol. Its IUPAC name is (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol.

Molecular Properties

Compound Name(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol
PubChem CID5481978
Molecular FormulaC40H40O8
Molecular Weight648.75 g/mol
Exact Mass648.27
IUPAC Name(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol
SMILESCC1(C)CC2c3cc(c(O)cc3O)[C@@H]3COc4c(ccc5c4C(CC(C)(C)O5)c4cc(c(O)cc4O)[C@@H]4COc5c(ccc(c52)O1)C4)C3
InChIInChI=1S/C40H40O8/c1-39(2)15-27-25-11-23(29(41)13-31(25)43)21-10-20-6-8-34-36(38(20)46-18-21)28(16-40(3,4)48-34)26-12-24(30(42)14-32(26)44)22-9-19-5-7-33(47-39)35(27)37(19)45-17-22/h5-8,11-14,21-22,27-28,41-44H,9-10,15-18H2,1-4H3/t21-,22-,27?,28?/m0/s1
InChIKeyBQFHBZCGWQIXCC-SUZCJKPRSA-N
XLogP7.65
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 57.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol?
The IUPAC name of (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol (CID 5481978) is (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol.
What is the SMILES notation for (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol?
The canonical SMILES for (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol is CC1(C)CC2c3cc(c(O)cc3O)[C@@H]3COc4c(ccc5c4C(CC(C)(C)O5)c4cc(c(O)cc4O)[C@@H]4COc5c(ccc(c52)O1)C4)C3.
What is the InChIKey of (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol?
The InChIKey is BQFHBZCGWQIXCC-SUZCJKPRSA-N. The full InChI is InChI=1S/C40H40O8/c1-39(2)15-27-25-11-23(29(41)13-31(25)43)21-10-20-6-8-34-36(38(20)46-18-21)28(16-40(3,4)48-34)26-12-24(30(42)14-32(26)44)22-9-19-5-7-33(47-39)35(27)37(19)45-17-22/h5-8,11-14,21-22,27-28,41-44H,9-10,15-18H2,1-4H3/t21-,22-,27?,28?/m0/s1.
What are the key properties of (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol?
(7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol has a molecular weight of 648.75 g/mol, XLogP of 7.65, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,24R)-16,16,33,33-tetramethyl-9,15,26,32-tetraoxanonacyclo[25.7.1.12,6.17,11.110,14.119,23.124,28.031,35.018,38]tetraconta-2,4,6(40),10,12,14(38),19,21,23(37),27,29,31(35)-dodecaene-3,5,20,22-tetrol is sourced from PubChem (CID 5481978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).