(10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione

C27H22N2O12 — CID 177491232

About (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione

(10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione (PubChem CID 177491232) has the molecular formula C27H22N2O12 and a molecular weight of 566.48 g/mol. Its IUPAC name is (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione.

Molecular Properties

• Compound Name: (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione
• PubChem CID: 177491232
• Molecular Formula: C27H22N2O12
• Molecular Weight: 566.48 g/mol
• Exact Mass: 566.12
• IUPAC Name: (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc4nc5ccccc5nc4c3O)C(=O)O[C@@H]12
• InChI: InChI=1S/C27H22N2O12/c1-38-27-24-23(20(33)15(8-30)39-27)40-26(37)10-7-14(31)19(32)22(35)17(10)16-9(25(36)41-24)6-13-18(21(16)34)29-12-5-3-2-4-11(12)28-13/h2-7,15,20,23-24,27,30-35H,8H2,1H3/t15-,20-,23+,24-,27+/m1/s1
• InChIKey: NLLFOJQASSIZLY-GONBXBIJSA-N
• XLogP: 1.06
• TPSA: 218.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	566.48
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione?

The IUPAC name of (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione (CID 177491232) is (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione.

What is the SMILES notation for (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione?

The canonical SMILES for (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione is CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc4nc5ccccc5nc4c3O)C(=O)O[C@@H]12.

What is the InChIKey of (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione?

The InChIKey is NLLFOJQASSIZLY-GONBXBIJSA-N. The full InChI is InChI=1S/C27H22N2O12/c1-38-27-24-23(20(33)15(8-30)39-27)40-26(37)10-7-14(31)19(32)22(35)17(10)16-9(25(36)41-24)6-13-18(21(16)34)29-12-5-3-2-4-11(12)28-13/h2-7,15,20,23-24,27,30-35H,8H2,1H3/t15-,20-,23+,24-,27+/m1/s1.

What are the key properties of (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione?

(10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione has a molecular weight of 566.48 g/mol, XLogP of 1.06, 2 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,11R,12R,14S,15R)-3,4,5,11,30-pentahydroxy-12-(hydroxymethyl)-14-methoxy-9,13,16-trioxa-21,28-diazahexacyclo[16.12.0.02,7.010,15.020,29.022,27]triaconta-1(30),2,4,6,18,20,22,24,26,28-decaene-8,17-dione is sourced from PubChem (CID 177491232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).