(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

C42H70O10P8 — CID 122545151

IUPAC(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
SMILESC=C1CC2/C=C/C(=O)C[C@H]3OC4[C@@H](O[C@H]5CC[C@H](CC(=O)CC6C(C[C@H]7OC(CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](C[C@H](C)CCPP)[C@@H]6C)O[C@@H]5[C@@H]4OP(P)P)[C@H]3OP(P)P
InChIInChI=1S/C42H70O10P8/c1-21(12-13-58-53)14-34-25(5)31-18-27(44)17-30-9-11-33-38(47-30)42(52-60(56)57)41-40(49-33)39(51-59(54)55)37(50-41)19-26(43)6-7-28-16-23(3)32(45-28)10-8-29-15-22(2)24(4)35(46-29)20-36(31)48-34/h6-7,21-22,25,28-42,58H,3-4,8-20,53-57H2,1-2,5H3/b7-6+/t21-,22-,25-,28?,29?,30-,31?,32+,33+,34-,35-,36?,37-,38+,39+,40+,41?,42+/m1/s1
InChIKeyBTMYUMWURFSXGZ-ZOONTIBXSA-N
MW982.80 g/mol
LogP9.81
Rot. Bonds9

About (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

(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 (PubChem CID 122545151) has the molecular formula C42H70O10P8 and a molecular weight of 982.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122545151
Molecular FormulaC42H70O10P8
Molecular Weight982.80 g/mol
Exact Mass982.29
IUPAC Name(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
SMILESC=C1CC2/C=C/C(=O)C[C@H]3OC4[C@@H](O[C@H]5CC[C@H](CC(=O)CC6C(C[C@H]7OC(CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](C[C@H](C)CCPP)[C@@H]6C)O[C@@H]5[C@@H]4OP(P)P)[C@H]3OP(P)P
InChIInChI=1S/C42H70O10P8/c1-21(12-13-58-53)14-34-25(5)31-18-27(44)17-30-9-11-33-38(47-30)42(52-60(56)57)41-40(49-33)39(51-59(54)55)37(50-41)19-26(43)6-7-28-16-23(3)32(45-28)10-8-29-15-22(2)24(4)35(46-29)20-36(31)48-34/h6-7,21-22,25,28-42,58H,3-4,8-20,53-57H2,1-2,5H3/b7-6+/t21-,22-,25-,28?,29?,30-,31?,32+,33+,34-,35-,36?,37-,38+,39+,40+,41?,42+/m1/s1
InChIKeyBTMYUMWURFSXGZ-ZOONTIBXSA-N
XLogP9.81
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.80
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CC2/C=C/C(=O)C[C@H]3OC4[C@@H](O[C@H]5CC[C@H](CC(=O)CC6C(C[C@H]7OC(CC[C@@H]1O2)C[C@@H](C)C7=C)O[C@H](C[C@H](C)CCPP)[C@@H]6C)O[C@@H]5[C@@H]4OP(P)P)[C@H]3OP(P)P.
What is the InChIKey of (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?
The InChIKey is BTMYUMWURFSXGZ-ZOONTIBXSA-N. The full InChI is InChI=1S/C42H70O10P8/c1-21(12-13-58-53)14-34-25(5)31-18-27(44)17-30-9-11-33-38(47-30)42(52-60(56)57)41-40(49-33)39(51-59(54)55)37(50-41)19-26(43)6-7-28-16-23(3)32(45-28)10-8-29-15-22(2)24(4)35(46-29)20-36(31)48-34/h6-7,21-22,25,28-42,58H,3-4,8-20,53-57H2,1-2,5H3/b7-6+/t21-,22-,25-,28?,29?,30-,31?,32+,33+,34-,35-,36?,37-,38+,39+,40+,41?,42+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 982.80 g/mol, XLogP of 9.81, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122545151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).