(3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid

C30H39N3O7 — CID 118245735

About (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid

(3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid (PubChem CID 118245735) has the molecular formula C30H39N3O7 and a molecular weight of 553.66 g/mol. Its IUPAC name is (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid
• PubChem CID: 118245735
• Molecular Formula: C30H39N3O7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid
• SMILES: COC12CC[C@@]3(CC1CNC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5
• InChI: InChI=1S/C30H39N3O7/c1-16(34)32-20(12-23(36)37)26(38)31-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-33(15-17-3-4-17)22(28)11-18-5-6-21(35)25(40-27)24(18)29/h5-6,17,19-20,22,27,35H,3-4,7-15H2,1-2H3,(H,31,38)(H,32,34)(H,36,37)/t19?,20-,22+,27?,28+,29-,30?/m0/s1
• InChIKey: HTDHLDPXMHXWJA-YXVCZGBYSA-N
• XLogP: 1.71
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid (CID 118245735) is (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid is COC12CC[C@@]3(CC1CNC(=O)[C@H](CC(=O)O)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)C2O5.

What is the InChIKey of (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid?

The InChIKey is HTDHLDPXMHXWJA-YXVCZGBYSA-N. The full InChI is InChI=1S/C30H39N3O7/c1-16(34)32-20(12-23(36)37)26(38)31-14-19-13-28-7-8-30(19,39-2)27-29(28)9-10-33(15-17-3-4-17)22(28)11-18-5-6-21(35)25(40-27)24(18)29/h5-6,17,19-20,22,27,35H,3-4,7-15H2,1-2H3,(H,31,38)(H,32,34)(H,36,37)/t19?,20-,22+,27?,28+,29-,30?/m0/s1.

What are the key properties of (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid?

(3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 553.66 g/mol, XLogP of 1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-acetamido-4-[[(1S,2S,6R,16R)-5-(cyclopropylmethyl)-11-hydroxy-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 118245735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).