methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

C54H54N4O12 — CID 15977821

About methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (PubChem CID 15977821) has the molecular formula C54H54N4O12 and a molecular weight of 951.04 g/mol. Its IUPAC name is methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
• PubChem CID: 15977821
• Molecular Formula: C54H54N4O12
• Molecular Weight: 951.04 g/mol
• Exact Mass: 950.37
• IUPAC Name: methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
• SMILES: COC(=O)[C@@H]1NC(=O)[C@@H](C[C@@H](O)CNC(=O)OCc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cc(ccc2OCc2ccccc2)-c2ccc(OCc3ccccc3)c(c2)[C@@H]1O
• InChI: InChI=1S/C54H54N4O12/c1-66-52(63)48-49(60)43-27-40(23-25-47(43)68-32-36-16-8-3-9-17-36)39-22-24-46(67-31-35-14-6-2-7-15-35)41(26-39)28-44(57-54(65)70-34-38-20-12-5-13-21-38)50(61)56-45(51(62)58-48)29-42(59)30-55-53(64)69-33-37-18-10-4-11-19-37/h2-27,42,44-45,48-49,59-60H,28-34H2,1H3,(H,55,64)(H,56,61)(H,57,65)(H,58,62)/t42-,44+,45-,48-,49+/m1/s1
• InChIKey: XRIOUWNFJXAMIA-VHYUEMRQSA-N
• XLogP: 6.22
• TPSA: 220.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.04
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

The IUPAC name of methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (CID 15977821) is methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.

What is the SMILES notation for methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

The canonical SMILES for methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is COC(=O)[C@@H]1NC(=O)[C@@H](C[C@@H](O)CNC(=O)OCc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)Cc2cc(ccc2OCc2ccccc2)-c2ccc(OCc3ccccc3)c(c2)[C@@H]1O.

What is the InChIKey of methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

The InChIKey is XRIOUWNFJXAMIA-VHYUEMRQSA-N. The full InChI is InChI=1S/C54H54N4O12/c1-66-52(63)48-49(60)43-27-40(23-25-47(43)68-32-36-16-8-3-9-17-36)39-22-24-46(67-31-35-14-6-2-7-15-35)41(26-39)28-44(57-54(65)70-34-38-20-12-5-13-21-38)50(61)56-45(51(62)58-48)29-42(59)30-55-53(64)69-33-37-18-10-4-11-19-37/h2-27,42,44-45,48-49,59-60H,28-34H2,1H3,(H,55,64)(H,56,61)(H,57,65)(H,58,62)/t42-,44+,45-,48-,49+/m1/s1.

What are the key properties of methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate has a molecular weight of 951.04 g/mol, XLogP of 6.22, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (7S,8R,11R,14S)-7-hydroxy-11-[(2R)-2-hydroxy-3-(phenylmethoxycarbonylamino)propyl]-10,13-dioxo-5,17-bis(phenylmethoxy)-14-(phenylmethoxycarbonylamino)-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is sourced from PubChem (CID 15977821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).