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

C33H56O14 — CID 101204277

IUPAC(1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione
SMILESC[C@@H]1CCCCCCCCCCCCC[C@@H]2OC(=O)[C@H](C)[C@@H]2C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O
InChIInChI=1S/C33H56O14/c1-18-14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(40)43-20)31(41)46-28-26(38)24(36)22(17-35)45-33(28)47-29-27(39)25(37)21(16-34)44-32(29)42-18/h18-29,32-39H,3-17H2,1-2H3/t18-,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29-,32-,33+/m1/s1
InChIKeyNFJPUMMCMMCPKZ-HSOMKZNASA-N
MW676.80 g/mol
LogP0.83
Rot. Bonds2

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

(1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione (PubChem CID 101204277) has the molecular formula C33H56O14 and a molecular weight of 676.80 g/mol. Its IUPAC name is (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione.

Molecular Properties

Compound Name(1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione
PubChem CID101204277
Molecular FormulaC33H56O14
Molecular Weight676.80 g/mol
Exact Mass676.37
IUPAC Name(1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione
SMILESC[C@@H]1CCCCCCCCCCCCC[C@@H]2OC(=O)[C@H](C)[C@@H]2C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O
InChIInChI=1S/C33H56O14/c1-18-14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(40)43-20)31(41)46-28-26(38)24(36)22(17-35)45-33(28)47-29-27(39)25(37)21(16-34)44-32(29)42-18/h18-29,32-39H,3-17H2,1-2H3/t18-,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29-,32-,33+/m1/s1
InChIKeyNFJPUMMCMMCPKZ-HSOMKZNASA-N
XLogP0.83
TPSA210.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 50.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-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,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
The IUPAC name of (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione (CID 101204277) is (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-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,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
The canonical SMILES for (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione is C[C@@H]1CCCCCCCCCCCCC[C@@H]2OC(=O)[C@H](C)[C@@H]2C(=O)O[C@H]2[C@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
The InChIKey is NFJPUMMCMMCPKZ-HSOMKZNASA-N. The full InChI is InChI=1S/C33H56O14/c1-18-14-12-10-8-6-4-3-5-7-9-11-13-15-20-23(19(2)30(40)43-20)31(41)46-28-26(38)24(36)22(17-35)45-33(28)47-29-27(39)25(37)21(16-34)44-32(29)42-18/h18-29,32-39H,3-17H2,1-2H3/t18-,19-,20+,21-,22-,23+,24-,25-,26+,27+,28-,29-,32-,33+/m1/s1.
What are the key properties of (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione?
(1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione has a molecular weight of 676.80 g/mol, XLogP of 0.83, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,6S,7S,8R,11S,12R,15S,29R,31R,33R,34S,35S)-6,7,34,35-tetrahydroxy-5,33-bis(hydroxymethyl)-12,29-dimethyl-2,4,9,14,30,32-hexaoxatetracyclo[29.4.0.03,8.011,15]pentatriacontane-10,13-dione is sourced from PubChem (CID 101204277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).