(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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

C46H62O11P2 — CID 122545252

IUPAC(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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=C1CC2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C(c3ccccc3)[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](COP)P=O)[C@@H]3C
InChIInChI=1S/C46H62O11P2/c1-23-16-28-10-12-33-24(2)17-30(50-33)14-15-46-21-38-42(56-46)43-44(55-38)45(57-46)41-34(54-43)13-11-29(52-41)18-32(47)40(27-8-6-5-7-9-27)39-26(4)35(19-31(59-48)22-49-58)53-37(39)20-36(51-28)25(23)3/h5-9,23,26,28-31,33-45H,2-3,10-22,58H2,1,4H3/t23-,26+,28?,29-,30?,31+,33+,34+,35-,36-,37?,38-,39-,40?,41+,42+,43+,44-,45+,46+/m1/s1
InChIKeyITJFSLGWSLHWTE-LFJCFNECSA-N
MW852.94 g/mol
LogP7.60
Rot. Bonds6

About (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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

(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 122545252) has the molecular formula C46H62O11P2 and a molecular weight of 852.94 g/mol. Its IUPAC name is (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 CID122545252
Molecular FormulaC46H62O11P2
Molecular Weight852.94 g/mol
Exact Mass852.38
IUPAC Name(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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=C1CC2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C(c3ccccc3)[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](COP)P=O)[C@@H]3C
InChIInChI=1S/C46H62O11P2/c1-23-16-28-10-12-33-24(2)17-30(50-33)14-15-46-21-38-42(56-46)43-44(55-38)45(57-46)41-34(54-43)13-11-29(52-41)18-32(47)40(27-8-6-5-7-9-27)39-26(4)35(19-31(59-48)22-49-58)53-37(39)20-36(51-28)25(23)3/h5-9,23,26,28-31,33-45H,2-3,10-22,58H2,1,4H3/t23-,26+,28?,29-,30?,31+,33+,34+,35-,36-,37?,38-,39-,40?,41+,42+,43+,44-,45+,46+/m1/s1
InChIKeyITJFSLGWSLHWTE-LFJCFNECSA-N
XLogP7.60
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.94
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 122545252) is (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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=C1CC2CC[C@@]34C[C@H]5O[C@H]6[C@@H](O3)[C@H]3O[C@H](CC[C@@H]3O[C@H]6[C@H]5O4)CC(=O)C(c3ccccc3)[C@H]3C(C[C@H]4OC(CC[C@@H]1O2)C[C@@H](C)C4=C)O[C@H](C[C@@H](COP)P=O)[C@@H]3C.
What is the InChIKey of (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 ITJFSLGWSLHWTE-LFJCFNECSA-N. The full InChI is InChI=1S/C46H62O11P2/c1-23-16-28-10-12-33-24(2)17-30(50-33)14-15-46-21-38-42(56-46)43-44(55-38)45(57-46)41-34(54-43)13-11-29(52-41)18-32(47)40(27-8-6-5-7-9-27)39-26(4)35(19-31(59-48)22-49-58)53-37(39)20-36(51-28)25(23)3/h5-9,23,26,28-31,33-45H,2-3,10-22,58H2,1,4H3/t23-,26+,28?,29-,30?,31+,33+,34+,35-,36-,37?,38-,39-,40?,41+,42+,43+,44-,45+,46+/m1/s1.
What are the key properties of (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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?
(1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 852.94 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,9S,14R,16R,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-8,15-dimethylidene-23-phenyl-20-[(2S)-3-phosphanyloxy-2-phosphorosopropyl]-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 122545252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).