[(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

C34H47Cl2N3O11 — CID 73388493

About [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate

[(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (PubChem CID 73388493) has the molecular formula C34H47Cl2N3O11 and a molecular weight of 744.67 g/mol. Its IUPAC name is [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 73388493
• Molecular Formula: C34H47Cl2N3O11
• Molecular Weight: 744.67 g/mol
• Exact Mass: 743.26
• IUPAC Name: [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
• SMILES: COC(=O)[C@H](Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3
• InChI: InChI=1S/C34H47Cl2N3O11/c1-20-5-8-26-21(2)31(47-32-34(26)25(20)11-12-33(3,48-32)49-50-34)46-29(41)10-9-28(40)37-27(30(42)45-4)18-23-17-24(39(43)44)7-6-22(23)19-38(15-13-35)16-14-36/h6-7,17,20-21,25-27,31-32H,5,8-16,18-19H2,1-4H3,(H,37,40)/t20-,21-,25?,26+,27+,31-,32-,33?,34?/m1/s1
• InChIKey: TXLNPMGXMDBTHE-RYPVYCLESA-N
• XLogP: 4.61
• TPSA: 165.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate (CID 73388493) is [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is COC(=O)[C@H](Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)NC(=O)CCC(=O)O[C@@H]1O[C@@H]2OC3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3.

What is the InChIKey of [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

The InChIKey is TXLNPMGXMDBTHE-RYPVYCLESA-N. The full InChI is InChI=1S/C34H47Cl2N3O11/c1-20-5-8-26-21(2)31(47-32-34(26)25(20)11-12-33(3,48-32)49-50-34)46-29(41)10-9-28(40)37-27(30(42)45-4)18-23-17-24(39(43)44)7-6-22(23)19-38(15-13-35)16-14-36/h6-7,17,20-21,25-27,31-32H,5,8-16,18-19H2,1-4H3,(H,37,40)/t20-,21-,25?,26+,27+,31-,32-,33?,34?/m1/s1.

What are the key properties of [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate?

[(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate has a molecular weight of 744.67 g/mol, XLogP of 4.61, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-[[(2S)-3-[2-[bis(2-chloroethyl)aminomethyl]-5-nitrophenyl]-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 73388493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).