(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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide

C25H34N2O7 — CID 129015017

About (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide

(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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide (PubChem CID 129015017) has the molecular formula C25H34N2O7 and a molecular weight of 474.55 g/mol. Its IUPAC name is (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide
• PubChem CID: 129015017
• Molecular Formula: C25H34N2O7
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.24
• IUPAC Name: (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide
• SMILES: C/C(C(=O)NC(CO)CO)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O
• InChI: InChI=1S/C25H34N2O7/c1-13(23(32)26-16(11-28)12-29)20(31)22-25-7-8-27(10-14-3-4-14)18(24(25,2)33)9-15-5-6-17(30)21(34-22)19(15)25/h5-6,14,16,18,22,28-31,33H,3-4,7-12H2,1-2H3,(H,26,32)/b20-13-/t18-,22+,24-,25+/m1/s1
• InChIKey: AOAAEFMMLIWHHI-ZCDXCALGSA-N
• XLogP: 0.48
• TPSA: 142.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	6
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 (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide?

The IUPAC name of (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide (CID 129015017) is (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide.

What is the SMILES notation for (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide?

The canonical SMILES for (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide is C/C(C(=O)NC(CO)CO)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O.

What is the InChIKey of (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide?

The InChIKey is AOAAEFMMLIWHHI-ZCDXCALGSA-N. The full InChI is InChI=1S/C25H34N2O7/c1-13(23(32)26-16(11-28)12-29)20(31)22-25-7-8-27(10-14-3-4-14)18(24(25,2)33)9-15-5-6-17(30)21(34-22)19(15)25/h5-6,14,16,18,22,28-31,33H,3-4,7-12H2,1-2H3,(H,26,32)/b20-13-/t18-,22+,24-,25+/m1/s1.

What are the key properties of (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide?

(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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide has a molecular weight of 474.55 g/mol, XLogP of 0.48, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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]-N-(1,3-dihydroxypropan-2-yl)-3-hydroxy-2-methylprop-2-enamide is sourced from PubChem (CID 129015017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).