[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

C27H32N2O6 — CID 155813269

IUPAC[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCc1c[nH]c3ccc(OC)cc13)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C27H32N2O6/c1-16-20-8-6-17(5-4-11-27(2)24(35-27)23(20)34-25(16)30)15-33-26(31)28-12-10-18-14-29-22-9-7-19(32-3)13-21(18)22/h5,7,9,13-14,20,23-24,29H,1,4,6,8,10-12,15H2,2-3H3,(H,28,31)/b17-5+/t20-,23-,24-,27+/m0/s1
InChIKeyQBJFIYKXBCTYOL-AOJANBIMSA-N
MW480.56 g/mol
LogP4.20
Rot. Bonds6

About [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (PubChem CID 155813269) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
PubChem CID155813269
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCc1c[nH]c3ccc(OC)cc13)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C27H32N2O6/c1-16-20-8-6-17(5-4-11-27(2)24(35-27)23(20)34-25(16)30)15-33-26(31)28-12-10-18-14-29-22-9-7-19(32-3)13-21(18)22/h5,7,9,13-14,20,23-24,29H,1,4,6,8,10-12,15H2,2-3H3,(H,28,31)/b17-5+/t20-,23-,24-,27+/m0/s1
InChIKeyQBJFIYKXBCTYOL-AOJANBIMSA-N
XLogP4.20
TPSA102.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate with MolForge

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Related Compounds

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 155811000
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(2-methoxyphenyl)ethyl]carbamate
CID 155807928
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
[(1S,2S,4R,7E,11S)-4,12,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 145095806
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 134129970
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (2E)-2-[(2,5-dimethoxyphenyl)methylidene]butanoate
CID 155515655
4-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methylcarbamoyloxy]butyl N-[[(1S,2S,4R,7E)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamate
CID 140938688
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 12-aminododecanoate
CID 87724883
[(1S,2S,4R,7Z,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 5-(4-bromophenyl)furan-3-carboxylate
CID 127050388
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(1S,4R,7E)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]acetamide;2-(1H-indol-3-yl)-N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]acetamide;5-methoxy-N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-1H-indole-2-carboxamide;N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-1H-indole-2-carboxamide
CID 158515854

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate (CID 155813269) is [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NCCc1c[nH]c3ccc(OC)cc13)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
The InChIKey is QBJFIYKXBCTYOL-AOJANBIMSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16-20-8-6-17(5-4-11-27(2)24(35-27)23(20)34-25(16)30)15-33-26(31)28-12-10-18-14-29-22-9-7-19(32-3)13-21(18)22/h5,7,9,13-14,20,23-24,29H,1,4,6,8,10-12,15H2,2-3H3,(H,28,31)/b17-5+/t20-,23-,24-,27+/m0/s1.
What are the key properties of [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate?
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate has a molecular weight of 480.56 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 155813269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).