(10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione

C29H25NO9 — CID 155546272

IUPAC(10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione
SMILESCOc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1OC)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4
InChIInChI=1S/C29H25NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h8-10,32-34H,4-7,11H2,1-3H3/t29-/m1/s1
InChIKeyLJDRYINDFFKSLQ-GDLZYMKVSA-N
MW531.52 g/mol
LogP3.59
Rot. Bonds2

About (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione

(10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione (PubChem CID 155546272) has the molecular formula C29H25NO9 and a molecular weight of 531.52 g/mol. Its IUPAC name is (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione.

Molecular Properties

Compound Name(10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione
PubChem CID155546272
Molecular FormulaC29H25NO9
Molecular Weight531.52 g/mol
Exact Mass531.15
IUPAC Name(10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione
SMILESCOc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1OC)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4
InChIInChI=1S/C29H25NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h8-10,32-34H,4-7,11H2,1-3H3/t29-/m1/s1
InChIKeyLJDRYINDFFKSLQ-GDLZYMKVSA-N
XLogP3.59
TPSA138.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione?
The IUPAC name of (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione (CID 155546272) is (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione.
What is the SMILES notation for (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione?
The canonical SMILES for (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione is COc1cc2oc3c(O)c4c(c(O)c3c(=O)c2cc1OC)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4.
What is the InChIKey of (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione?
The InChIKey is LJDRYINDFFKSLQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H25NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h8-10,32-34H,4-7,11H2,1-3H3/t29-/m1/s1.
What are the key properties of (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione?
(10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione has a molecular weight of 531.52 g/mol, XLogP of 3.59, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-3,18,29-trihydroxy-23,24-dimethoxy-10-methyl-9,20-dioxa-6-azaheptacyclo[15.12.0.02,14.04,12.06,10.019,28.021,26]nonacosa-1(17),2,4(12),13,18,21,23,25,28-nonaene-5,27-dione is sourced from PubChem (CID 155546272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).