2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid

C28H35NO7 — CID 158844087

About 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid

2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid (PubChem CID 158844087) has the molecular formula C28H35NO7 and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid
• PubChem CID: 158844087
• Molecular Formula: C28H35NO7
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid
• SMILES: CC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)O)CCCC(C)(C)O1)OCO4
• InChI: InChI=1S/C28H35NO7/c1-17-14-27-8-5-10-29(27)11-6-18-12-20-21(34-16-33-20)13-19(18)23(27)24(17)35-25(32)28(15-22(30)31)9-4-7-26(2,3)36-28/h12-14,23-24H,4-11,15-16H2,1-3H3,(H,30,31)/t23-,24?,27-,28-/m1/s1
• InChIKey: UHDDGLNNGUQQOG-RKPACFMLSA-N
• XLogP: 3.95
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid (CID 158844087) is 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid is CC1=C[C@@]23CCCN2CCc2cc4c(cc2[C@@H]3C1OC(=O)[C@]1(CC(=O)O)CCCC(C)(C)O1)OCO4.

What is the InChIKey of 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid?

The InChIKey is UHDDGLNNGUQQOG-RKPACFMLSA-N. The full InChI is InChI=1S/C28H35NO7/c1-17-14-27-8-5-10-29(27)11-6-18-12-20-21(34-16-33-20)13-19(18)23(27)24(17)35-25(32)28(15-22(30)31)9-4-7-26(2,3)36-28/h12-14,23-24H,4-11,15-16H2,1-3H3,(H,30,31)/t23-,24?,27-,28-/m1/s1.

What are the key properties of 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid?

2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid has a molecular weight of 497.59 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-6,6-dimethyl-2-[[(2S,6R)-4-methyl-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]oxan-2-yl]acetic acid is sourced from PubChem (CID 158844087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).