[(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid

C42H32O6P2 — CID 162660072

IUPAC[(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid
SMILESO=P(O)(O)c1c2c(c(P(=O)(O)O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21
InChIInChI=1S/C42H32O6P2/c43-49(44,45)41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-
InChIKeyWWDNUOWSRJTGEQ-FCODNRGNSA-N
MW694.66 g/mol
LogP7.22
Rot. Bonds2

About [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid

[(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid (PubChem CID 162660072) has the molecular formula C42H32O6P2 and a molecular weight of 694.66 g/mol. Its IUPAC name is [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid.

Molecular Properties

Compound Name[(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid
PubChem CID162660072
Molecular FormulaC42H32O6P2
Molecular Weight694.66 g/mol
Exact Mass694.17
IUPAC Name[(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid
SMILESO=P(O)(O)c1c2c(c(P(=O)(O)O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21
InChIInChI=1S/C42H32O6P2/c43-49(44,45)41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-
InChIKeyWWDNUOWSRJTGEQ-FCODNRGNSA-N
XLogP7.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.66
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid?
The IUPAC name of [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid (CID 162660072) is [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid.
What is the SMILES notation for [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid?
The canonical SMILES for [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid is O=P(O)(O)c1c2c(c(P(=O)(O)O)c3c1[C@H]1C[C@@H]3c3cc4c(cc31)[C@H]1C[C@@H]4c3ccccc31)[C@H]1C[C@@H]2c2cc3c(cc21)[C@H]1C[C@@H]3c2ccccc21.
What is the InChIKey of [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid?
The InChIKey is WWDNUOWSRJTGEQ-FCODNRGNSA-N. The full InChI is InChI=1S/C42H32O6P2/c43-49(44,45)41-37-33-15-34(30-12-26-22-9-21(25(26)11-29(30)33)17-5-1-2-6-18(17)22)38(37)42(50(46,47)48)40-36-16-35(39(40)41)31-13-27-23-10-24(28(27)14-32(31)36)20-8-4-3-7-19(20)23/h1-8,11-14,21-24,33-36H,9-10,15-16H2,(H2,43,44,45)(H2,46,47,48)/t21-,22+,23+,24-,33-,34+,35+,36-.
What are the key properties of [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid?
[(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid has a molecular weight of 694.66 g/mol, XLogP of 7.22, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,9R,16S,20S,24R,28R,35S)-22-phosphono-3-tridecacyclo[22.14.1.15,20.19,16.128,35.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34]dotetraconta-2,4(21),6(19),7,10,12,14,17,22,25(38),26,29,31,33,36-pentadecaenyl]phosphonic acid is sourced from PubChem (CID 162660072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).