(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one

C41H62O12 — CID 89282780

IUPAC(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one
SMILESC=C1CC2CC[C@H]3C[C@H]4OC5C(O3)C3OC(CC[C@@H]3OC5C4OC)CC(=O)CC3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CO)[C@@H]3OC
InChIInChI=1S/C41H62O12/c1-20-12-26-8-10-30-21(2)13-25(47-30)6-7-28-17-35-37(46-5)39-41(53-35)40(50-28)38-31(52-39)11-9-27(49-38)14-23(43)15-29-33(18-32(48-26)22(20)3)51-34(36(29)45-4)16-24(44)19-42/h20,24-42,44H,2-3,6-19H2,1,4-5H3/t20-,24?,25?,26+,27?,28+,29?,30+,31+,32-,33+,34-,35-,36-,37?,38?,39?,40?,41?/m1/s1
InChIKeyJYESYXRRCPEKNO-HJUWXJHESA-N
MW746.93 g/mol
LogP3.76
Rot. Bonds5

About (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one

(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one (PubChem CID 89282780) has the molecular formula C41H62O12 and a molecular weight of 746.93 g/mol. Its IUPAC name is (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one.

Molecular Properties

Compound Name(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one
PubChem CID89282780
Molecular FormulaC41H62O12
Molecular Weight746.93 g/mol
Exact Mass746.42
IUPAC Name(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one
SMILESC=C1CC2CC[C@H]3C[C@H]4OC5C(O3)C3OC(CC[C@@H]3OC5C4OC)CC(=O)CC3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CO)[C@@H]3OC
InChIInChI=1S/C41H62O12/c1-20-12-26-8-10-30-21(2)13-25(47-30)6-7-28-17-35-37(46-5)39-41(53-35)40(50-28)38-31(52-39)11-9-27(49-38)14-23(43)15-29-33(18-32(48-26)22(20)3)51-34(36(29)45-4)16-24(44)19-42/h20,24-42,44H,2-3,6-19H2,1,4-5H3/t20-,24?,25?,26+,27?,28+,29?,30+,31+,32-,33+,34-,35-,36-,37?,38?,39?,40?,41?/m1/s1
InChIKeyJYESYXRRCPEKNO-HJUWXJHESA-N
XLogP3.76
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.93
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one?
The IUPAC name of (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one (CID 89282780) is (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one.
What is the SMILES notation for (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one?
The canonical SMILES for (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one is C=C1CC2CC[C@H]3C[C@H]4OC5C(O3)C3OC(CC[C@@H]3OC5C4OC)CC(=O)CC3[C@H](C[C@H]4O[C@@H](CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](CC(O)CO)[C@@H]3OC.
What is the InChIKey of (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one?
The InChIKey is JYESYXRRCPEKNO-HJUWXJHESA-N. The full InChI is InChI=1S/C41H62O12/c1-20-12-26-8-10-30-21(2)13-25(47-30)6-7-28-17-35-37(46-5)39-41(53-35)40(50-28)38-31(52-39)11-9-27(49-38)14-23(43)15-29-33(18-32(48-26)22(20)3)51-34(36(29)45-4)16-24(44)19-42/h20,24-42,44H,2-3,6-19H2,1,4-5H3/t20-,24?,25?,26+,27?,28+,29?,30+,31+,32-,33+,34-,35-,36-,37?,38?,39?,40?,41?/m1/s1.
What are the key properties of (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one?
(3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one has a molecular weight of 746.93 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,12S,14R,16R,18S,20R,21R,29S,33R)-20-(2,3-dihydroxypropyl)-21,32-dimethoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40-heptaoxaoctacyclo[24.9.2.13,33.16,9.112,16.018,22.029,36.031,35]tetracontan-24-one is sourced from PubChem (CID 89282780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).