(1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one

C30H50O12 — CID 165367410

IUPAC(1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one
SMILESC[C@H]1CCCC=CCC=CCCCCCCCC(=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/C30H50O12/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/h2-3,7,9,19-21,23-31,33-37H,4-6,8,10-18H2,1H3/t19-,20+,21+,23+,24+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyINBXGDUNTGHNIN-OOZPMMAHSA-N
MW602.72 g/mol
LogP0.98
Rot. Bonds1

About (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one

(1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one (PubChem CID 165367410) has the molecular formula C30H50O12 and a molecular weight of 602.72 g/mol. Its IUPAC name is (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one.

Molecular Properties

Compound Name(1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one
PubChem CID165367410
Molecular FormulaC30H50O12
Molecular Weight602.72 g/mol
Exact Mass602.33
IUPAC Name(1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one
SMILESC[C@H]1CCCC=CCC=CCCCCCCCC(=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/C30H50O12/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/h2-3,7,9,19-21,23-31,33-37H,4-6,8,10-18H2,1H3/t19-,20+,21+,23+,24+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKeyINBXGDUNTGHNIN-OOZPMMAHSA-N
XLogP0.98
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 50.98
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,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]tritriaconta-14,17-dien-26-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(1S,3R,4S,5S,6R,8S,17Z,28S,29R,31R,32R)-29-(acetyloxymethyl)-4,5,31,32-tetrahydroxy-10-methyl-26-oxo-2,7,9,27,30-pentaoxatricyclo[26.2.2.03,8]dotriacont-17-en-6-yl]methyl acetate
CID 132501519
[(1S,5R,6R,7S,8R,10R,19Z,30S,31R,33R,34R)-31-(acetyloxymethyl)-6,7,33,34-tetrahydroxy-12-methyl-28-oxo-3,9,11,29,32-pentaoxatricyclo[28.2.2.05,10]tetratriacont-19-en-8-yl]methyl acetate
CID 177398964
(10Z,13Z)-18-methyl-1-oxacyclooctadeca-10,13-dien-2-one
CID 165161785
35-methyl-1-oxacyclohexatriacont-28-en-2-one
CID 154573541
(23Z)-32-methyl-1-oxacyclotritriacont-23-en-2-one
CID 171118973
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(6Z,9Z,14S)-14-methyl-1-oxacyclotetradeca-6,9-dien-2-one
CID 56936049
12,25-bis(hydroxymethyl)-2,9,11,15,22,24,29-heptaoxatetracyclo[21.3.1.13,7.110,14]nonacosane-4,5,6,13,17,18,19,20,26,27,28-undecol
CID 70940829
(1R,3S,4R,7S,11S,12S,14R,16S,17R,20S,24S,25S)-5,18-bis(hydroxymethyl)-2,6,8,15,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,13,17,24,25,26,28,30-decol
CID 91408528
cyclobutane;(1S,3S,6S,8S,11S,13S,16S,18R,21S,23S,26S,28R,31S,33R,36R,38R,40R,42R,44R,46S,48R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888743
cyclobutane;5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
CID 158888747

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one?
The IUPAC name of (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one (CID 165367410) is (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one.
What is the SMILES notation for (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one?
The canonical SMILES for (1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one is C[C@H]1CCCC=CCC=CCCCCCCCC(=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,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]tritriaconta-14,17-dien-26-one?
The InChIKey is INBXGDUNTGHNIN-OOZPMMAHSA-N. The full InChI is InChI=1S/C30H50O12/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/h2-3,7,9,19-21,23-31,33-37H,4-6,8,10-18H2,1H3/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,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]tritriaconta-14,17-dien-26-one?
(1S,3R,4S,5S,6R,8R,10S,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]tritriaconta-14,17-dien-26-one has a molecular weight of 602.72 g/mol, XLogP of 0.98, 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,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]tritriaconta-14,17-dien-26-one is sourced from PubChem (CID 165367410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).