(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one

C26H27NO7 — CID 70029171

IUPAC(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
SMILESCOc1ccc(OC)c2cc3c(cc12)c(=O)c1c(OC)cc2c(c1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C26H27NO7/c1-26(2)25(30)24(29)21-19(34-26)11-18(33-6)20-22(21)27(3)15-10-13-12(9-14(15)23(20)28)16(31-4)7-8-17(13)32-5/h7-11,24-25,29-30H,1-6H3/t24-,25-/m1/s1
InChIKeyQNCGIIHUCBBTIH-JWQCQUIFSA-N
MW465.50 g/mol
LogP3.44
Rot. Bonds3

About (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one

(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (PubChem CID 70029171) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one.

Molecular Properties

Compound Name(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
PubChem CID70029171
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one
SMILESCOc1ccc(OC)c2cc3c(cc12)c(=O)c1c(OC)cc2c(c1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2
InChIInChI=1S/C26H27NO7/c1-26(2)25(30)24(29)21-19(34-26)11-18(33-6)20-22(21)27(3)15-10-13-12(9-14(15)23(20)28)16(31-4)7-8-17(13)32-5/h7-11,24-25,29-30H,1-6H3/t24-,25-/m1/s1
InChIKeyQNCGIIHUCBBTIH-JWQCQUIFSA-N
XLogP3.44
TPSA99.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The IUPAC name of (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one (CID 70029171) is (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one.
What is the SMILES notation for (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The canonical SMILES for (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one is COc1ccc(OC)c2cc3c(cc12)c(=O)c1c(OC)cc2c(c1n3C)[C@@H](O)[C@@H](O)C(C)(C)O2.
What is the InChIKey of (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
The InChIKey is QNCGIIHUCBBTIH-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H27NO7/c1-26(2)25(30)24(29)21-19(34-26)11-18(33-6)20-22(21)27(3)15-10-13-12(9-14(15)23(20)28)16(31-4)7-8-17(13)32-5/h7-11,24-25,29-30H,1-6H3/t24-,25-/m1/s1.
What are the key properties of (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one?
(5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one has a molecular weight of 465.50 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5,6-dihydroxy-11,17,20-trimethoxy-2,7,7-trimethyl-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-13-one is sourced from PubChem (CID 70029171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).