methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate

C30H34N2O7 — CID 129014967

About methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate

methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate (PubChem CID 129014967) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate
• PubChem CID: 129014967
• Molecular Formula: C30H34N2O7
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.24
• IUPAC Name: methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate
• SMILES: COC(=O)c1ccccc1NC(=O)/C(C)=C(\O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
• InChI: InChI=1S/C30H34N2O7/c1-16(27(35)31-20-7-5-4-6-19(20)28(36)38-3)24(34)26-30-12-13-32(15-17-8-9-17)22(29(30,2)37)14-18-10-11-21(33)25(39-26)23(18)30/h4-7,10-11,17,22,26,33-34,37H,8-9,12-15H2,1-3H3,(H,31,35)/b24-16-/t22-,26+,29-,30+/m1/s1
• InChIKey: WHEOTVLKDRUZQG-HIVWMOLKSA-N
• XLogP: 3.44
• TPSA: 128.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate?

The IUPAC name of methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate (CID 129014967) is methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate?

The canonical SMILES for methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C(C)=C(\O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O.

What is the InChIKey of methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate?

The InChIKey is WHEOTVLKDRUZQG-HIVWMOLKSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-16(27(35)31-20-7-5-4-6-19(20)28(36)38-3)24(34)26-30-12-13-32(15-17-8-9-17)22(29(30,2)37)14-18-10-11-21(33)25(39-26)23(18)30/h4-7,10-11,17,22,26,33-34,37H,8-9,12-15H2,1-3H3,(H,31,35)/b24-16-/t22-,26+,29-,30+/m1/s1.

What are the key properties of methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate?

methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate has a molecular weight of 534.61 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(Z)-3-[(1S,2R,10R,15S)-11-(cyclopropylmethyl)-5,15-dihydroxy-15-methyl-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]-3-hydroxy-2-methylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 129014967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).