(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene

C22H25NO6 — CID 15226561

IUPAC(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
SMILESCOc1cc2c(c(OC)c1OC)C[C@H]1c3c(c(OC)c4c(c3-2)OCO4)CCN1C
InChIInChI=1S/C22H25NO6/c1-23-7-6-11-16-14(23)8-13-12(9-15(24-2)20(27-5)19(13)26-4)17(16)21-22(18(11)25-3)29-10-28-21/h9,14H,6-8,10H2,1-5H3/t14-/m0/s1
InChIKeySFHWHWVEDBDXLV-AWEZNQCLSA-N
MW399.44 g/mol
LogP3.20
Rot. Bonds4

About (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene

(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene (PubChem CID 15226561) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene.

Molecular Properties

Compound Name(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
PubChem CID15226561
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
SMILESCOc1cc2c(c(OC)c1OC)C[C@H]1c3c(c(OC)c4c(c3-2)OCO4)CCN1C
InChIInChI=1S/C22H25NO6/c1-23-7-6-11-16-14(23)8-13-12(9-15(24-2)20(27-5)19(13)26-4)17(16)21-22(18(11)25-3)29-10-28-21/h9,14H,6-8,10H2,1-5H3/t14-/m0/s1
InChIKeySFHWHWVEDBDXLV-AWEZNQCLSA-N
XLogP3.20
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene?
The IUPAC name of (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene (CID 15226561) is (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene.
What is the SMILES notation for (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene?
The canonical SMILES for (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene is COc1cc2c(c(OC)c1OC)C[C@H]1c3c(c(OC)c4c(c3-2)OCO4)CCN1C.
What is the InChIKey of (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene?
The InChIKey is SFHWHWVEDBDXLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25NO6/c1-23-7-6-11-16-14(23)8-13-12(9-15(24-2)20(27-5)19(13)26-4)17(16)21-22(18(11)25-3)29-10-28-21/h9,14H,6-8,10H2,1-5H3/t14-/m0/s1.
What are the key properties of (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene?
(12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene has a molecular weight of 399.44 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7,15,16,17-tetramethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene is sourced from PubChem (CID 15226561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).