(1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione

C30H30N2O6 — CID 100946585

IUPAC(1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)[C@@]24C=C[C@]3(OC)[C@@H]3Oc5c(OC)ccc6c5[C@@]32CCN(C)[C@@H]4C6)cc1
InChIInChI=1S/C30H30N2O6/c1-31-14-13-29-21-16-5-10-19(36-3)24(21)38-27(29)30(37-4)12-11-28(29,20(31)15-16)22-23(30)26(34)32(25(22)33)17-6-8-18(35-2)9-7-17/h5-12,20,22-23,27H,13-15H2,1-4H3/t20-,22?,23?,27-,28+,29+,30-/m1/s1
InChIKeyVVAYDOFAMFHDLE-GIASXGMSSA-N
MW514.58 g/mol
LogP2.72
Rot. Bonds4

About (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione

(1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione (PubChem CID 100946585) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione.

Molecular Properties

Compound Name(1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione
PubChem CID100946585
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Name(1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione
SMILESCOc1ccc(N2C(=O)C3C(C2=O)[C@@]24C=C[C@]3(OC)[C@@H]3Oc5c(OC)ccc6c5[C@@]32CCN(C)[C@@H]4C6)cc1
InChIInChI=1S/C30H30N2O6/c1-31-14-13-29-21-16-5-10-19(36-3)24(21)38-27(29)30(37-4)12-11-28(29,20(31)15-16)22-23(30)26(34)32(25(22)33)17-6-8-18(35-2)9-7-17/h5-12,20,22-23,27H,13-15H2,1-4H3/t20-,22?,23?,27-,28+,29+,30-/m1/s1
InChIKeyVVAYDOFAMFHDLE-GIASXGMSSA-N
XLogP2.72
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione?
The IUPAC name of (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione (CID 100946585) is (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione.
What is the SMILES notation for (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione?
The canonical SMILES for (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione is COc1ccc(N2C(=O)C3C(C2=O)[C@@]24C=C[C@]3(OC)[C@@H]3Oc5c(OC)ccc6c5[C@@]32CCN(C)[C@@H]4C6)cc1.
What is the InChIKey of (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione?
The InChIKey is VVAYDOFAMFHDLE-GIASXGMSSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-31-14-13-29-21-16-5-10-19(36-3)24(21)38-27(29)30(37-4)12-11-28(29,20(31)15-16)22-23(30)26(34)32(25(22)33)17-6-8-18(35-2)9-7-17/h5-12,20,22-23,27H,13-15H2,1-4H3/t20-,22?,23?,27-,28+,29+,30-/m1/s1.
What are the key properties of (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione?
(1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione has a molecular weight of 514.58 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,14R,15R)-11,15-dimethoxy-18-(4-methoxyphenyl)-5-methyl-13-oxa-5,18-diazaheptacyclo[13.5.2.12,8.01,6.02,14.016,20.012,23]tricosa-8(23),9,11,21-tetraene-17,19-dione is sourced from PubChem (CID 100946585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).