(2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid

C33H62N6O12 — CID 159589495

About (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid

(2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid (PubChem CID 159589495) has the molecular formula C33H62N6O12 and a molecular weight of 734.89 g/mol. Its IUPAC name is (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid
• PubChem CID: 159589495
• Molecular Formula: C33H62N6O12
• Molecular Weight: 734.89 g/mol
• Exact Mass: 734.44
• IUPAC Name: (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid
• SMILES: COC(=O)C(CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C33H62N6O12/c1-51-33(50)23(14-7-10-18-36)39-30(46)20(11-5-8-16-34)19-25(41)22(13-6-9-17-35)38-31(47)21(37)12-3-2-4-15-24(40)26(42)27(43)28(44)29(45)32(48)49/h20-23,26-29,42-45H,2-19,34-37H2,1H3,(H,38,47)(H,39,46)(H,48,49)/t20-,21+,22+,23?,26-,27+,28+,29-/m1/s1
• InChIKey: LOZBTZHZUJJUOJ-HBLRRYLGSA-N
• XLogP: -2.53
• TPSA: 340.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.89
LogP ≤ 5	-2.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid?

The IUPAC name of (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid (CID 159589495) is (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid.

What is the SMILES notation for (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid?

The canonical SMILES for (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid is COC(=O)C(CCCCN)NC(=O)[C@H](CCCCN)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid?

The InChIKey is LOZBTZHZUJJUOJ-HBLRRYLGSA-N. The full InChI is InChI=1S/C33H62N6O12/c1-51-33(50)23(14-7-10-18-36)39-30(46)20(11-5-8-16-34)19-25(41)22(13-6-9-17-35)38-31(47)21(37)12-3-2-4-15-24(40)26(42)27(43)28(44)29(45)32(48)49/h20-23,26-29,42-45H,2-19,34-37H2,1H3,(H,38,47)(H,39,46)(H,48,49)/t20-,21+,22+,23?,26-,27+,28+,29-/m1/s1.

What are the key properties of (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid?

(2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid has a molecular weight of 734.89 g/mol, XLogP of -2.53, 31 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,12S)-12-amino-13-[[(5S,8R)-1,12-diamino-8-[(6-amino-1-methoxy-1-oxohexan-2-yl)carbamoyl]-6-oxododecan-5-yl]amino]-2,3,4,5-tetrahydroxy-6,13-dioxotridecanoic acid is sourced from PubChem (CID 159589495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).