(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine

C27H28ClNO6 — CID 172937871

IUPAC(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@]2(C)COc4cc(OC)c(OC)cc4[C@@H]2/C3=N/OC/C=C/Cl)O1
InChIInChI=1S/C27H28ClNO6/c1-15(2)20-12-18-19(34-20)8-7-16-25(29-33-10-6-9-28)24-17-11-22(30-4)23(31-5)13-21(17)32-14-27(24,3)35-26(16)18/h6-9,11,13,20,24H,1,10,12,14H2,2-5H3/b9-6+,29-25+/t20-,24-,27-/m1/s1
InChIKeyKKVWFYFXJOFRNA-RIYKWGHRSA-N
MW497.98 g/mol
LogP5.38
Rot. Bonds6

About (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine

(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine (PubChem CID 172937871) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine.

Molecular Properties

Compound Name(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine
PubChem CID172937871
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Name(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine
SMILESC=C(C)[C@H]1Cc2c(ccc3c2O[C@]2(C)COc4cc(OC)c(OC)cc4[C@@H]2/C3=N/OC/C=C/Cl)O1
InChIInChI=1S/C27H28ClNO6/c1-15(2)20-12-18-19(34-20)8-7-16-25(29-33-10-6-9-28)24-17-11-22(30-4)23(31-5)13-21(17)32-14-27(24,3)35-26(16)18/h6-9,11,13,20,24H,1,10,12,14H2,2-5H3/b9-6+,29-25+/t20-,24-,27-/m1/s1
InChIKeyKKVWFYFXJOFRNA-RIYKWGHRSA-N
XLogP5.38
TPSA67.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine with MolForge

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Related Compounds

acetic acid;bis((1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one)
CID 139066538
CID 57401744
CID 57401744
2-[(1S,6S,13S)-16,17-dimethoxy-12-oxo-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-6-yl]prop-2-enyl acetate
CID 42554652
3-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[[(1S,6R,13R)-17-(hydroxymethyl)-16-methoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-ylidene]amino]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91265269
13-(fluoromethyl)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-ol
CID 89187185
N-[2-[2-[2-[2-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[[(1S,6R,13R)-17-(hydroxymethyl)-16-methoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14(19),15,17-hexaen-12-ylidene]amino]oxyacetamide
CID 90689570
5,6-dimethoxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran
CID 86231271
16,17-dimethoxy-12-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene;(2,5-dioxopyrrolidin-1-yl) 2-methoxyacetate
CID 143678971
5-[7,8-dimethoxy-9b-sulfanyl-3a-(sulfanylmethyl)-4H-chromeno[4,3-d][1,2]oxazol-1-yl]-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-ol
CID 137084443
[5-(3-acetyl-7,8-dimethoxy-4,9b-dihydro-3aH-chromeno[3,4-c]pyrazol-1-yl)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-4-yl] benzoate
CID 571060
(1S,6S,7R,14S)-7-(chloromethyl)-6-hydroxy-17,18-dimethoxy-7-methyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-3(12),4(9),10,15,17,19-hexaen-13-one
CID 162933952
(1S,12S)-7-prop-1-en-2-yl-6,11,19-trioxapentacyclo[10.8.0.02,10.05,9.013,18]icosa-2(10),3,5(9),13(18),14,16-hexaene-1,16-diol
CID 177400461

Frequently Asked Questions

What is the IUPAC name of (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine?
The IUPAC name of (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine (CID 172937871) is (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine.
What is the SMILES notation for (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine?
The canonical SMILES for (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine is C=C(C)[C@H]1Cc2c(ccc3c2O[C@]2(C)COc4cc(OC)c(OC)cc4[C@@H]2/C3=N/OC/C=C/Cl)O1.
What is the InChIKey of (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine?
The InChIKey is KKVWFYFXJOFRNA-RIYKWGHRSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-15(2)20-12-18-19(34-20)8-7-16-25(29-33-10-6-9-28)24-17-11-22(30-4)23(31-5)13-21(17)32-14-27(24,3)35-26(16)18/h6-9,11,13,20,24H,1,10,12,14H2,2-5H3/b9-6+,29-25+/t20-,24-,27-/m1/s1.
What are the key properties of (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine?
(Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine has a molecular weight of 497.98 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S,6R,13R)-N-[(E)-3-chloroprop-2-enoxy]-16,17-dimethoxy-1-methyl-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-imine is sourced from PubChem (CID 172937871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).