(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one

C43H74O9P8 — CID 122545130

IUPAC(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one
SMILESC=C1CCC2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)C(C[C@@H]4O[C@H](C[C@H](C)CCPP)[C@H](C)C4CC(=O)C[C@H]4CC[C@@H]5O[C@@H]6[C@@H](O[C@H](C1)[C@@H]6OP(P)P)[C@@H](OP(P)P)[C@H]5O4)O3)O2
InChIInChI=1S/C43H74O9P8/c1-22-7-8-29-18-25(4)33(45-29)11-9-30-17-24(3)26(5)36(46-30)21-37-32(27(6)35(48-37)15-23(2)13-14-58-53)20-28(44)19-31-10-12-34-39(47-31)43(52-60(56)57)42-41(49-34)40(51-59(54)55)38(16-22)50-42/h23-24,27,29-43,58H,1,4-5,7-21,53-57H2,2-3,6H3/t23-,24-,27-,29?,30+,31-,32?,33?,34+,35-,36?,37+,38-,39+,40+,41+,42-,43+/m1/s1
InChIKeyPSLFDVWHMDPTRI-FXRNGTPJSA-N
MW982.85 g/mol
LogP11.02
Rot. Bonds9

About (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one

(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one (PubChem CID 122545130) has the molecular formula C43H74O9P8 and a molecular weight of 982.85 g/mol. Its IUPAC name is (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one.

Molecular Properties

Compound Name(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one
PubChem CID122545130
Molecular FormulaC43H74O9P8
Molecular Weight982.85 g/mol
Exact Mass982.32
IUPAC Name(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one
SMILESC=C1CCC2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)C(C[C@@H]4O[C@H](C[C@H](C)CCPP)[C@H](C)C4CC(=O)C[C@H]4CC[C@@H]5O[C@@H]6[C@@H](O[C@H](C1)[C@@H]6OP(P)P)[C@@H](OP(P)P)[C@H]5O4)O3)O2
InChIInChI=1S/C43H74O9P8/c1-22-7-8-29-18-25(4)33(45-29)11-9-30-17-24(3)26(5)36(46-30)21-37-32(27(6)35(48-37)15-23(2)13-14-58-53)20-28(44)19-31-10-12-34-39(47-31)43(52-60(56)57)42-41(49-34)40(51-59(54)55)38(16-22)50-42/h23-24,27,29-43,58H,1,4-5,7-21,53-57H2,2-3,6H3/t23-,24-,27-,29?,30+,31-,32?,33?,34+,35-,36?,37+,38-,39+,40+,41+,42-,43+/m1/s1
InChIKeyPSLFDVWHMDPTRI-FXRNGTPJSA-N
XLogP11.02
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.85
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one with MolForge

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Related Compounds

(1S,2S,4R,5S,6R,9E,14S,19R,21R,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacont-9-ene-8,29-dione
CID 122545151
[(2S)-3-[(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[[tert-butyl(diphenyl)silyl]oxy]-19,26-dimethyl-13,20-dimethylidene-8,29-dioxo-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-25-yl]-2-methylpropyl] benzoate
CID 157169281
(1R,5R,6R,7R,14S,15S,16S,17R,18S,19S,20E,28S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6,33-dimethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 158379173
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 58077692
(3S,5R,6R,7R,14S,15R,16R,17S,18R,19S,20E,25S,28S,33R)-19-[tert-butyl(dimethyl)silyl]oxy-22-hydroxy-6,16,17,33-tetramethyl-5-[(2R)-2-methylbutyl]-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-en-9-one
CID 58077733
(1R,2S,3S,4R,5S,11S,14S,19R,23S,25R,26R,27R,34S)-5-[tert-butyl(dimethyl)silyl]oxy-25-[(2S)-2,3-dihydroxypropyl]-2-hydroxy-19,26-dimethyl-13,20-dimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontane-8,29-dione
CID 58077660
(1S,3S,9S,14R,16R,20R,21R,26R,29S,31R,32S,33R,35R,36S)-14,21-dimethyl-20-[(2R)-2-methylbutyl]-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 158337577
(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
(3S,5R,6R,11R,14S,15S,16S,17R,18S,19S,20E,25S,31S,33R)-16,17,19-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methoxy-33-methyl-5-(2-methylbutyl)-27,34-dimethylidene-4,35,36,37,38-pentaoxahexacyclo[29.3.1.111,15.114,18.125,28.03,7]octatriacont-20-ene-9,22-dione
CID 158497965
(1S,3S,9S,14R,16R,20R,21R,22R,29S,31R,33R,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-14,21-dimethyl-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 58174708
(1S,3S,6S,12S,14R,18S,21R,29S,31R,32S,33S,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-14,21-dimethyl-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 134164498
2-[(3S,6S,9S,21R,31R,36S)-33-ethyl-21-methoxy-14-methyl-8,15-dimethylidene-24-oxo-2,19,30,34,37,38,39,40-octaoxaoctacyclo[24.9.2.13,32.16,9.112,16.018,22.029,36.031,35]tetracontan-20-yl]acetaldehyde
CID 130341315

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one?
The IUPAC name of (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one (CID 122545130) is (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one.
What is the SMILES notation for (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one?
The canonical SMILES for (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one is C=C1CCC2CC(=C)C(CC[C@H]3C[C@@H](C)C(=C)C(C[C@@H]4O[C@H](C[C@H](C)CCPP)[C@H](C)C4CC(=O)C[C@H]4CC[C@@H]5O[C@@H]6[C@@H](O[C@H](C1)[C@@H]6OP(P)P)[C@@H](OP(P)P)[C@H]5O4)O3)O2.
What is the InChIKey of (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one?
The InChIKey is PSLFDVWHMDPTRI-FXRNGTPJSA-N. The full InChI is InChI=1S/C43H74O9P8/c1-22-7-8-29-18-25(4)33(45-29)11-9-30-17-24(3)26(5)36(46-30)21-37-32(27(6)35(48-37)15-23(2)13-14-58-53)20-28(44)19-31-10-12-34-39(47-31)43(52-60(56)57)42-41(49-34)40(51-59(54)55)38(16-22)50-42/h23-24,27,29-43,58H,1,4-5,7-21,53-57H2,2-3,6H3/t23-,24-,27-,29?,30+,31-,32?,33?,34+,35-,36?,37+,38-,39+,40+,41+,42-,43+/m1/s1.
What are the key properties of (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one?
(1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one has a molecular weight of 982.85 g/mol, XLogP of 11.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R,5S,6R,17S,19R,23S,25R,26R,31R,34S)-2,5-bis[bis(phosphanyl)phosphanyloxy]-25-[(2S)-4-(diphosphanyl)-2-methylbutyl]-19,26-dimethyl-8,13,20-trimethylidene-24,35,36,37,38,39-hexaoxaheptacyclo[29.3.1.13,6.14,34.111,14.117,21.023,27]nonatriacontan-29-one is sourced from PubChem (CID 122545130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).