(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione

C33H56O13 — CID 101204278

IUPAC(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione
SMILESC[C@@H]1O[C@H]2O[C@H]3[C@H](O[C@@H](C)CCCCCCCCCCCCC[C@@H]4OC(=O)[C@H](C)[C@H]4C(=O)O[C@@H]2[C@H](O)[C@H]1O)O[C@H](CO)[C@@H](O)[C@@H]3O
InChIInChI=1S/C33H56O13/c1-18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(39)43-21)31(40)45-28-26(37)24(35)20(3)42-33(28)46-29-27(38)25(36)22(17-34)44-32(29)41-18/h18-29,32-38H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-/m0/s1
InChIKeySFUQOJLEXBXXJQ-LNXSZWLCSA-N
MW660.80 g/mol
LogP1.86
Rot. Bonds1

About (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione

(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione (PubChem CID 101204278) has the molecular formula C33H56O13 and a molecular weight of 660.80 g/mol. Its IUPAC name is (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione.

Molecular Properties

Compound Name(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione
PubChem CID101204278
Molecular FormulaC33H56O13
Molecular Weight660.80 g/mol
Exact Mass660.37
IUPAC Name(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione
SMILESC[C@@H]1O[C@H]2O[C@H]3[C@H](O[C@@H](C)CCCCCCCCCCCCC[C@@H]4OC(=O)[C@H](C)[C@H]4C(=O)O[C@@H]2[C@H](O)[C@H]1O)O[C@H](CO)[C@@H](O)[C@@H]3O
InChIInChI=1S/C33H56O13/c1-18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(39)43-21)31(40)45-28-26(37)24(35)20(3)42-33(28)46-29-27(38)25(36)22(17-34)44-32(29)41-18/h18-29,32-38H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-/m0/s1
InChIKeySFUQOJLEXBXXJQ-LNXSZWLCSA-N
XLogP1.86
TPSA190.67 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
The IUPAC name of (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione (CID 101204278) is (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione.
What is the SMILES notation for (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
The canonical SMILES for (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione is C[C@@H]1O[C@H]2O[C@H]3[C@H](O[C@@H](C)CCCCCCCCCCCCC[C@@H]4OC(=O)[C@H](C)[C@H]4C(=O)O[C@@H]2[C@H](O)[C@H]1O)O[C@H](CO)[C@@H](O)[C@@H]3O.
What is the InChIKey of (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
The InChIKey is SFUQOJLEXBXXJQ-LNXSZWLCSA-N. The full InChI is InChI=1S/C33H56O13/c1-18-15-13-11-9-7-5-4-6-8-10-12-14-16-21-23(19(2)30(39)43-21)31(40)45-28-26(37)24(35)20(3)42-33(28)46-29-27(38)25(36)22(17-34)44-32(29)41-18/h18-29,32-38H,4-17H2,1-3H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-,28+,29+,32+,33-/m0/s1.
What are the key properties of (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
(1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione has a molecular weight of 660.80 g/mol, XLogP of 1.86, 1 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S,6R,7R,8R,11R,12R,15S,29S,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-33-(hydroxymethyl)-5,12,29-trimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione is sourced from PubChem (CID 101204278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).