4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate

C29H24NO11PS2 — CID 140717851

About 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate

4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate (PubChem CID 140717851) has the molecular formula C29H24NO11PS2 and a molecular weight of 657.62 g/mol. Its IUPAC name is 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate.

Molecular Properties

• Compound Name: 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate
• PubChem CID: 140717851
• Molecular Formula: C29H24NO11PS2
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.05
• IUPAC Name: 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate
• SMILES: O=P(O)(O)Oc1ccc2c3c(ccc2c1)C(c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O)=c1cc2c4c(c1O3)CCC[N+]=4CCC2
• InChI: InChI=1S/C29H24NO11PS2/c31-42(32,33)41-18-6-9-20-16(13-18)5-8-22-26(21-10-7-19(43(34,35)36)15-25(21)44(37,38)39)24-14-17-3-1-11-30-12-2-4-23(27(17)30)29(24)40-28(20)22/h5-10,13-15H,1-4,11-12H2,(H3-,31,32,33,34,35,36,37,38,39)
• InChIKey: DSGYRIOMXTXTTA-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 190.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate?

The IUPAC name of 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate (CID 140717851) is 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate.

What is the SMILES notation for 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate?

The canonical SMILES for 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate is O=P(O)(O)Oc1ccc2c3c(ccc2c1)C(c1ccc(S(=O)(=O)[O-])cc1S(=O)(=O)O)=c1cc2c4c(c1O3)CCC[N+]=4CCC2.

What is the InChIKey of 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate?

The InChIKey is DSGYRIOMXTXTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24NO11PS2/c31-42(32,33)41-18-6-9-20-16(13-18)5-8-22-26(21-10-7-19(43(34,35)36)15-25(21)44(37,38)39)24-14-17-3-1-11-30-12-2-4-23(27(17)30)29(24)40-28(20)22/h5-10,13-15H,1-4,11-12H2,(H3-,31,32,33,34,35,36,37,38,39).

What are the key properties of 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate?

4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate has a molecular weight of 657.62 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-phosphonooxy-3-oxa-21-azoniahexacyclo[15.7.1.02,15.04,13.05,10.021,25]pentacosa-1,4(13),5(10),6,8,11,14,16,21(25)-nonaen-14-yl)-3-sulfobenzenesulfonate is sourced from PubChem (CID 140717851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).