(E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

C30H33N3O6 — CID 71454514

IUPAC(E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIInChI=1S/C30H33N3O6/c1-32-14-13-29-25-19-6-9-22(34)26(25)39-27(29)30(38-2)12-11-28(29,23(32)15-19)16-20(30)17-31-24(35)10-5-18-3-7-21(8-4-18)33(36)37/h3-10,20,23,27,34H,11-17H2,1-2H3,(H,31,35)/b10-5+/t20-,23-,27-,28-,29+,30+/m1/s1
InChIKeyJNSXETCCDYBEEE-ODGCDXHBSA-N
MW531.61 g/mol
LogP3.57
Rot. Bonds6

About (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 71454514) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID71454514
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Name(E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIInChI=1S/C30H33N3O6/c1-32-14-13-29-25-19-6-9-22(34)26(25)39-27(29)30(38-2)12-11-28(29,23(32)15-19)16-20(30)17-31-24(35)10-5-18-3-7-21(8-4-18)33(36)37/h3-10,20,23,27,34H,11-17H2,1-2H3,(H,31,35)/b10-5+/t20-,23-,27-,28-,29+,30+/m1/s1
InChIKeyJNSXETCCDYBEEE-ODGCDXHBSA-N
XLogP3.57
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide (CID 71454514) is (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is CO[C@@]12CC[C@@]3(C[C@@H]1CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5.
What is the InChIKey of (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JNSXETCCDYBEEE-ODGCDXHBSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-32-14-13-29-25-19-6-9-22(34)26(25)39-27(29)30(38-2)12-11-28(29,23(32)15-19)16-20(30)17-31-24(35)10-5-18-3-7-21(8-4-18)33(36)37/h3-10,20,23,27,34H,11-17H2,1-2H3,(H,31,35)/b10-5+/t20-,23-,27-,28-,29+,30+/m1/s1.
What are the key properties of (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 531.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(1S,2S,6R,14R,15S,16R)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 71454514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).