(18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

C30H46N8O7 — CID 131903731

About (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione

(18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (PubChem CID 131903731) has the molecular formula C30H46N8O7 and a molecular weight of 630.75 g/mol. Its IUPAC name is (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.

Molecular Properties

• Compound Name: (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
• PubChem CID: 131903731
• Molecular Formula: C30H46N8O7
• Molecular Weight: 630.75 g/mol
• Exact Mass: 630.35
• IUPAC Name: (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione
• SMILES: COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)CN)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O
• InChI: InChI=1S/C30H46N8O7/c1-19(2)14-23-29(42)34-27(20(3)39)30(43)32-10-5-6-11-37(26(40)16-31)12-7-13-38-17-22(35-36-38)18-45-25-15-21(28(41)33-23)8-9-24(25)44-4/h8-9,15,17,19-20,23,27,39H,5-7,10-14,16,18,31H2,1-4H3,(H,32,43)(H,33,41)(H,34,42)/t20-,23-,27+/m1/s1
• InChIKey: WSCRBSSIHXBLPL-LXHIVTORSA-N
• XLogP: -0.04
• TPSA: 203.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.75
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

The IUPAC name of (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione (CID 131903731) is (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione.

What is the SMILES notation for (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

The canonical SMILES for (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is COc1ccc2cc1OCc1cn(nn1)CCCN(C(=O)CN)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC2=O.

What is the InChIKey of (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

The InChIKey is WSCRBSSIHXBLPL-LXHIVTORSA-N. The full InChI is InChI=1S/C30H46N8O7/c1-19(2)14-23-29(42)34-27(20(3)39)30(43)32-10-5-6-11-37(26(40)16-31)12-7-13-38-17-22(35-36-38)18-45-25-15-21(28(41)33-23)8-9-24(25)44-4/h8-9,15,17,19-20,23,27,39H,5-7,10-14,16,18,31H2,1-4H3,(H,32,43)(H,33,41)(H,34,42)/t20-,23-,27+/m1/s1.

What are the key properties of (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione?

(18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione has a molecular weight of 630.75 g/mol, XLogP of -0.04, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (18S,21R)-11-(2-aminoacetyl)-18-[(1R)-1-hydroxyethyl]-27-methoxy-21-(2-methylpropyl)-2-oxa-5,6,7,11,16,19,22-heptazatricyclo[22.3.1.14,7]nonacosa-1(27),4(29),5,24(28),25-pentaene-17,20,23-trione is sourced from PubChem (CID 131903731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).