(3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid

C27H35NO8 — CID 10028974

About (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid

(3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid (PubChem CID 10028974) has the molecular formula C27H35NO8 and a molecular weight of 501.58 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid.

Molecular Properties

• Compound Name: (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid
• PubChem CID: 10028974
• Molecular Formula: C27H35NO8
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.24
• IUPAC Name: (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid
• SMILES: COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1OC(=O)[C@@](O)(CCC(C)C)CC(=O)O)OCO4
• InChI: InChI=1S/C27H35NO8/c1-16(2)5-8-27(32,14-22(29)30)25(31)36-24-21(33-3)13-26-7-4-9-28(26)10-6-17-11-19-20(35-15-34-19)12-18(17)23(24)26/h11-13,16,23-24,32H,4-10,14-15H2,1-3H3,(H,29,30)/t23-,24+,26+,27-/m1/s1
• InChIKey: FHOJAAVIPYPMLA-CFBHAYGYSA-N
• XLogP: 2.99
• TPSA: 114.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid?

The IUPAC name of (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid (CID 10028974) is (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid.

What is the SMILES notation for (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid?

The canonical SMILES for (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid is COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@H]1OC(=O)[C@@](O)(CCC(C)C)CC(=O)O)OCO4.

What is the InChIKey of (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid?

The InChIKey is FHOJAAVIPYPMLA-CFBHAYGYSA-N. The full InChI is InChI=1S/C27H35NO8/c1-16(2)5-8-27(32,14-22(29)30)25(31)36-24-21(33-3)13-26-7-4-9-28(26)10-6-17-11-19-20(35-15-34-19)12-18(17)23(24)26/h11-13,16,23-24,32H,4-10,14-15H2,1-3H3,(H,29,30)/t23-,24+,26+,27-/m1/s1.

What are the key properties of (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid?

(3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid has a molecular weight of 501.58 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-hydroxy-3-[[(2S,3R,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-yl]oxycarbonyl]-6-methylheptanoic acid is sourced from PubChem (CID 10028974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).