(1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]

C49H37NO7P2 — CID 11542395

About (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]

(1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane] (PubChem CID 11542395) has the molecular formula C49H37NO7P2 and a molecular weight of 813.78 g/mol. Its IUPAC name is (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane].

Molecular Properties

• Compound Name: (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]
• PubChem CID: 11542395
• Molecular Formula: C49H37NO7P2
• Molecular Weight: 813.78 g/mol
• Exact Mass: 813.20
• IUPAC Name: (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]
• SMILES: c1ccc2c(c1)ccc1op(O[C@H]3C[C@@H]4CC5(C[C@H]3N4p3oc4ccc6ccccc6c4c4c(ccc6ccccc64)o3)OCCO5)oc3ccc4ccccc4c3c12
• InChI: InChI=1S/C49H37NO7P2/c1-5-13-35-30(9-1)17-21-40-45(35)46-36-14-6-2-10-31(36)18-22-41(46)54-58(53-40)50-34-27-44(39(50)29-49(28-34)51-25-26-52-49)57-59-55-42-23-19-32-11-3-7-15-37(32)47(42)48-38-16-8-4-12-33(38)20-24-43(48)56-59/h1-24,34,39,44H,25-29H2/t34-,39-,44+/m1/s1
• InChIKey: PVDQQOURUICMHV-QWOGVZMKSA-N
• XLogP: 13.62
• TPSA: 83.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.78
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]?

The IUPAC name of (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane] (CID 11542395) is (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane].

What is the SMILES notation for (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]?

The canonical SMILES for (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane] is c1ccc2c(c1)ccc1op(O[C@H]3C[C@@H]4CC5(C[C@H]3N4p3oc4ccc6ccccc6c4c4c(ccc6ccccc64)o3)OCCO5)oc3ccc4ccccc4c3c12.

What is the InChIKey of (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]?

The InChIKey is PVDQQOURUICMHV-QWOGVZMKSA-N. The full InChI is InChI=1S/C49H37NO7P2/c1-5-13-35-30(9-1)17-21-40-45(35)46-36-14-6-2-10-31(36)18-22-41(46)54-58(53-40)50-34-27-44(39(50)29-49(28-34)51-25-26-52-49)57-59-55-42-23-19-32-11-3-7-15-37(32)47(42)48-38-16-8-4-12-33(38)20-24-43(48)56-59/h1-24,34,39,44H,25-29H2/t34-,39-,44+/m1/s1.

What are the key properties of (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane]?

(1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane] has a molecular weight of 813.78 g/mol, XLogP of 13.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,5'R,6'S)-8'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-6'-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)spiro[1,3-dioxolane-2,3'-8-azabicyclo[3.2.1]octane] is sourced from PubChem (CID 11542395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).