(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one

C30H52O12 — CID 165367539

IUPAC(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one
SMILESC[C@H]1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C30H52O12/c1-19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(32)38-18-21-24(34)25(35)27(37)29(41-21)42-28-26(36)23(33)20(17-31)40-30(28)39-19/h2-3,19-21,23-31,33-37H,4-18H2,1H3/b3-2-/t19-,20+,21+,23+,24+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyZZBKXERYMMXQNJ-VGJBVMJTSA-N
MW604.73 g/mol
LogP1.21
Rot. Bonds1

About (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one

(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one (PubChem CID 165367539) has the molecular formula C30H52O12 and a molecular weight of 604.73 g/mol. Its IUPAC name is (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one.

Molecular Properties

Compound Name(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one
PubChem CID165367539
Molecular FormulaC30H52O12
Molecular Weight604.73 g/mol
Exact Mass604.35
IUPAC Name(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one
SMILESC[C@H]1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O
InChIInChI=1S/C30H52O12/c1-19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(32)38-18-21-24(34)25(35)27(37)29(41-21)42-28-26(36)23(33)20(17-31)40-30(28)39-19/h2-3,19-21,23-31,33-37H,4-18H2,1H3/b3-2-/t19-,20+,21+,23+,24+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyZZBKXERYMMXQNJ-VGJBVMJTSA-N
XLogP1.21
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 51.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one?
The IUPAC name of (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one (CID 165367539) is (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one.
What is the SMILES notation for (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one?
The canonical SMILES for (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one is C[C@H]1CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](O1)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O.
What is the InChIKey of (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one?
The InChIKey is ZZBKXERYMMXQNJ-VGJBVMJTSA-N. The full InChI is InChI=1S/C30H52O12/c1-19-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(32)38-18-21-24(34)25(35)27(37)29(41-21)42-28-26(36)23(33)20(17-31)40-30(28)39-19/h2-3,19-21,23-31,33-37H,4-18H2,1H3/b3-2-/t19-,20+,21+,23+,24+,25-,26-,27+,28+,29-,30+/m0/s1.
What are the key properties of (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one?
(1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one has a molecular weight of 604.73 g/mol, XLogP of 1.21, 1 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,5S,6R,8R,10S,17Z,29R,30S,31S,32R)-4,5,30,31,32-pentahydroxy-6-(hydroxymethyl)-10-methyl-2,7,9,27,33-pentaoxatricyclo[27.3.1.03,8]tritriacont-17-en-26-one is sourced from PubChem (CID 165367539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).