(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione

C28H21NO8 — CID 5488988

IUPAC(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione
SMILESCO[C@H]1c2cc3c(c(O)c2-c2c(cc4cc(C)[nH]c(=O)c4c2O)[C@@H]1O)C(=O)c1ccc(C)c(O)c1C3=O
InChIInChI=1S/C28H21NO8/c1-9-4-5-12-19(21(9)30)23(32)14-8-15-18(26(35)20(14)22(12)31)17-13(24(33)27(15)37-3)7-11-6-10(2)29-28(36)16(11)25(17)34/h4-8,24,27,30,33-35H,1-3H3,(H,29,36)/t24-,27-/m0/s1
InChIKeyAYAYSZMHAWZBCX-IGKIAQTJSA-N
MW499.48 g/mol
LogP3.44
Rot. Bonds1

About (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione

(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione (PubChem CID 5488988) has the molecular formula C28H21NO8 and a molecular weight of 499.48 g/mol. Its IUPAC name is (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione.

Molecular Properties

Compound Name(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione
PubChem CID5488988
Molecular FormulaC28H21NO8
Molecular Weight499.48 g/mol
Exact Mass499.13
IUPAC Name(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione
SMILESCO[C@H]1c2cc3c(c(O)c2-c2c(cc4cc(C)[nH]c(=O)c4c2O)[C@@H]1O)C(=O)c1ccc(C)c(O)c1C3=O
InChIInChI=1S/C28H21NO8/c1-9-4-5-12-19(21(9)30)23(32)14-8-15-18(26(35)20(14)22(12)31)17-13(24(33)27(15)37-3)7-11-6-10(2)29-28(36)16(11)25(17)34/h4-8,24,27,30,33-35H,1-3H3,(H,29,36)/t24-,27-/m0/s1
InChIKeyAYAYSZMHAWZBCX-IGKIAQTJSA-N
XLogP3.44
TPSA157.15 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.48
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione?
The IUPAC name of (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione (CID 5488988) is (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione.
What is the SMILES notation for (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione?
The canonical SMILES for (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione is CO[C@H]1c2cc3c(c(O)c2-c2c(cc4cc(C)[nH]c(=O)c4c2O)[C@@H]1O)C(=O)c1ccc(C)c(O)c1C3=O.
What is the InChIKey of (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione?
The InChIKey is AYAYSZMHAWZBCX-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H21NO8/c1-9-4-5-12-19(21(9)30)23(32)14-8-15-18(26(35)20(14)22(12)31)17-13(24(33)27(15)37-3)7-11-6-10(2)29-28(36)16(11)25(17)34/h4-8,24,27,30,33-35H,1-3H3,(H,29,36)/t24-,27-/m0/s1.
What are the key properties of (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione?
(12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione has a molecular weight of 499.48 g/mol, XLogP of 3.44, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S,13S)-3,12,19,26-tetrahydroxy-13-methoxy-7,20-dimethyl-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(26),2(11),3,7,9,14,16(25),18(23),19,21-decaene-5,17,24-trione is sourced from PubChem (CID 5488988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).