(10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

C33H47N3O8 — CID 155993571

About (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one

(10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (PubChem CID 155993571) has the molecular formula C33H47N3O8 and a molecular weight of 613.75 g/mol. Its IUPAC name is (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

Molecular Properties

• Compound Name: (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• PubChem CID: 155993571
• Molecular Formula: C33H47N3O8
• Molecular Weight: 613.75 g/mol
• Exact Mass: 613.34
• IUPAC Name: (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one
• SMILES: COc1ccc(CCC(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c(OC)c1OC
• InChI: InChI=1S/C33H47N3O8/c1-41-28-11-9-24(30(42-2)31(28)43-3)10-12-29(39)36-18-7-5-14-33(32(40)44-23-27(38)26(37)13-19-36)15-20-35(21-16-33)22-25-8-4-6-17-34-25/h4,6,8-9,11,17,26-27,37-38H,5,7,10,12-16,18-23H2,1-3H3/t26-,27+/m0/s1
• InChIKey: AZSHSLQEJVHBNC-RRPNLBNLSA-N
• XLogP: 2.99
• TPSA: 130.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.75
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The IUPAC name of (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one (CID 155993571) is (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one.

What is the SMILES notation for (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The canonical SMILES for (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is COc1ccc(CCC(=O)N2CCCCC3(CCN(Cc4ccccn4)CC3)C(=O)OC[C@@H](O)[C@@H](O)CC2)c(OC)c1OC.

What is the InChIKey of (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

The InChIKey is AZSHSLQEJVHBNC-RRPNLBNLSA-N. The full InChI is InChI=1S/C33H47N3O8/c1-41-28-11-9-24(30(42-2)31(28)43-3)10-12-29(39)36-18-7-5-14-33(32(40)44-23-27(38)26(37)13-19-36)15-20-35(21-16-33)22-25-8-4-6-17-34-25/h4,6,8-9,11,17,26-27,37-38H,5,7,10,12-16,18-23H2,1-3H3/t26-,27+/m0/s1.

What are the key properties of (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one?

(10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one has a molecular weight of 613.75 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,11S)-10,11-dihydroxy-3-(pyridin-2-ylmethyl)-14-[3-(2,3,4-trimethoxyphenyl)propanoyl]-8-oxa-3,14-diazaspiro[5.12]octadecan-7-one is sourced from PubChem (CID 155993571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).