(3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione

C42H62O14 — CID 145184534

IUPAC(3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione
SMILESC=C1CC2CCC(=O)/C=C/C(O)[C@@H]3OC4CCC(CC(=O)OC5[C@@H](C)C6OC(CCO)C(O)CC6O[C@H]5CC5OC(CCC1O2)CC(C)C5=C)OC4C(O)C3O
InChIInChI=1S/C42H62O14/c1-20-15-26-8-11-30-21(2)16-25(50-30)7-5-24(44)6-10-28(45)41-37(48)38(49)42-32(55-41)12-9-27(52-42)17-36(47)56-40-23(4)39-34(18-29(46)31(54-39)13-14-43)53-35(40)19-33(51-26)22(20)3/h6,10,20,23,25-35,37-43,45-46,48-49H,2-3,5,7-9,11-19H2,1,4H3/b10-6+/t20?,23-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,41-,42?/m0/s1
InChIKeyXXOVHDMADDRTDF-KCAAJXJVSA-N
MW790.94 g/mol
LogP2.14
Rot. Bonds2

About (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione

(3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione (PubChem CID 145184534) has the molecular formula C42H62O14 and a molecular weight of 790.94 g/mol. Its IUPAC name is (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione.

Molecular Properties

Compound Name(3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione
PubChem CID145184534
Molecular FormulaC42H62O14
Molecular Weight790.94 g/mol
Exact Mass790.41
IUPAC Name(3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione
SMILESC=C1CC2CCC(=O)/C=C/C(O)[C@@H]3OC4CCC(CC(=O)OC5[C@@H](C)C6OC(CCO)C(O)CC6O[C@H]5CC5OC(CCC1O2)CC(C)C5=C)OC4C(O)C3O
InChIInChI=1S/C42H62O14/c1-20-15-26-8-11-30-21(2)16-25(50-30)7-5-24(44)6-10-28(45)41-37(48)38(49)42-32(55-41)12-9-27(52-42)17-36(47)56-40-23(4)39-34(18-29(46)31(54-39)13-14-43)53-35(40)19-33(51-26)22(20)3/h6,10,20,23,25-35,37-43,45-46,48-49H,2-3,5,7-9,11-19H2,1,4H3/b10-6+/t20?,23-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,41-,42?/m0/s1
InChIKeyXXOVHDMADDRTDF-KCAAJXJVSA-N
XLogP2.14
TPSA199.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.94
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione?
The IUPAC name of (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione (CID 145184534) is (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione.
What is the SMILES notation for (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione?
The canonical SMILES for (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione is C=C1CC2CCC(=O)/C=C/C(O)[C@@H]3OC4CCC(CC(=O)OC5[C@@H](C)C6OC(CCO)C(O)CC6O[C@H]5CC5OC(CCC1O2)CC(C)C5=C)OC4C(O)C3O.
What is the InChIKey of (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione?
The InChIKey is XXOVHDMADDRTDF-KCAAJXJVSA-N. The full InChI is InChI=1S/C42H62O14/c1-20-15-26-8-11-30-21(2)16-25(50-30)7-5-24(44)6-10-28(45)41-37(48)38(49)42-32(55-41)12-9-27(52-42)17-36(47)56-40-23(4)39-34(18-29(46)31(54-39)13-14-43)53-35(40)19-33(51-26)22(20)3/h6,10,20,23,25-35,37-43,45-46,48-49H,2-3,5,7-9,11-19H2,1,4H3/b10-6+/t20?,23-,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,41-,42?/m0/s1.
What are the key properties of (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione?
(3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione has a molecular weight of 790.94 g/mol, XLogP of 2.14, 2 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,11S,23S,25E)-7,21,22,24-tetrahydroxy-8-(2-hydroxyethyl)-11,38-dimethyl-32,39-dimethylidene-4,9,13,40,41,42,43-heptaoxaheptacyclo[34.3.1.116,20.119,23.130,33.03,12.05,10]tritetracont-25-ene-14,27-dione is sourced from PubChem (CID 145184534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).