(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione

C31H41ClN8O7 — CID 131939628

About (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione

(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione (PubChem CID 131939628) has the molecular formula C31H41ClN8O7 and a molecular weight of 673.17 g/mol. Its IUPAC name is (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione.

Molecular Properties

• Compound Name: (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
• PubChem CID: 131939628
• Molecular Formula: C31H41ClN8O7
• Molecular Weight: 673.17 g/mol
• Exact Mass: 672.28
• IUPAC Name: (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione
• SMILES: Cc1cc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)CC2)no1
• InChI: InChI=1S/C31H41ClN8O7/c1-18(2)14-24-29(43)33-9-12-39(31(45)25-15-19(3)47-37-25)11-8-22-17-40(38-36-22)10-5-13-46-26-7-6-21(16-23(26)32)28(42)35-27(20(4)41)30(44)34-24/h6-7,15-18,20,24,27,41H,5,8-14H2,1-4H3,(H,33,43)(H,34,44)(H,35,42)/t20-,24-,27+/m1/s1
• InChIKey: FWJQMPIURGPBSH-SGGJORCASA-N
• XLogP: 1.52
• TPSA: 193.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.17
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione?

The IUPAC name of (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione (CID 131939628) is (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione.

What is the SMILES notation for (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione?

The canonical SMILES for (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione is Cc1cc(C(=O)N2CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(c(Cl)c3)OCCCn3cc(nn3)CC2)no1.

What is the InChIKey of (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione?

The InChIKey is FWJQMPIURGPBSH-SGGJORCASA-N. The full InChI is InChI=1S/C31H41ClN8O7/c1-18(2)14-24-29(43)33-9-12-39(31(45)25-15-19(3)47-37-25)11-8-22-17-40(38-36-22)10-5-13-46-26-7-6-21(16-23(26)32)28(42)35-27(20(4)41)30(44)34-24/h6-7,15-18,20,24,27,41H,5,8-14H2,1-4H3,(H,33,43)(H,34,44)(H,35,42)/t20-,24-,27+/m1/s1.

What are the key properties of (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione?

(17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione has a molecular weight of 673.17 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (17R,20S)-25-chloro-20-[(1R)-1-hydroxyethyl]-12-(5-methyl-1,2-oxazole-3-carbonyl)-17-(2-methylpropyl)-2-oxa-6,7,8,12,15,18,21-heptazatricyclo[21.2.2.16,9]octacosa-1(25),7,9(28),23,26-pentaene-16,19,22-trione is sourced from PubChem (CID 131939628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).