(3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

C43H62O12 — CID 130359109

IUPAC(3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H]4COC(C)(C)O4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C43H62O12/c1-21-13-25-7-9-30-22(2)14-27(47-30)11-12-43-19-35-38(54-43)39-40(52-35)41(55-43)37-31(51-39)10-8-26(49-37)15-24(44)16-29-33(18-32(48-25)23(21)3)50-34(36(29)45-6)17-28-20-46-42(4,5)53-28/h21,25-41H,2-3,7-20H2,1,4-6H3/t21-,25+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38?,39+,40-,41?,43+/m1/s1
InChIKeyJPOLPIPJKWVALK-WDRDPXHASA-N
MW770.96 g/mol
LogP5.27
Rot. Bonds3

About (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

(3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (PubChem CID 130359109) has the molecular formula C43H62O12 and a molecular weight of 770.96 g/mol. Its IUPAC name is (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.

Molecular Properties

Compound Name(3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
PubChem CID130359109
Molecular FormulaC43H62O12
Molecular Weight770.96 g/mol
Exact Mass770.42
IUPAC Name(3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one
SMILESC=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H]4COC(C)(C)O4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C
InChIInChI=1S/C43H62O12/c1-21-13-25-7-9-30-22(2)14-27(47-30)11-12-43-19-35-38(54-43)39-40(52-35)41(55-43)37-31(51-39)10-8-26(49-37)15-24(44)16-29-33(18-32(48-25)23(21)3)50-34(36(29)45-6)17-28-20-46-42(4,5)53-28/h21,25-41H,2-3,7-20H2,1,4-6H3/t21-,25+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38?,39+,40-,41?,43+/m1/s1
InChIKeyJPOLPIPJKWVALK-WDRDPXHASA-N
XLogP5.27
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.96
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The IUPAC name of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one (CID 130359109) is (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one.
What is the SMILES notation for (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The canonical SMILES for (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is C=C1C[C@@H]2CC[C@@]34C[C@H]5O[C@H]6C(O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6C5O4)CC(=O)C[C@@H]3[C@@H](OC)[C@@H](C[C@H]4COC(C)(C)O4)O[C@H]3C[C@H]3O[C@@H](CC[C@@H]1O2)C[C@@H](C)C3=C.
What is the InChIKey of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
The InChIKey is JPOLPIPJKWVALK-WDRDPXHASA-N. The full InChI is InChI=1S/C43H62O12/c1-21-13-25-7-9-30-22(2)14-27(47-30)11-12-43-19-35-38(54-43)39-40(52-35)41(55-43)37-31(51-39)10-8-26(49-37)15-24(44)16-29-33(18-32(48-25)23(21)3)50-34(36(29)45-6)17-28-20-46-42(4,5)53-28/h21,25-41H,2-3,7-20H2,1,4-6H3/t21-,25+,26-,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38?,39+,40-,41?,43+/m1/s1.
What are the key properties of (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one?
(3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one has a molecular weight of 770.96 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,33R,35R,36S)-20-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one is sourced from PubChem (CID 130359109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).