(10R)-3,18,24,29-tetrahydroxy-23-methoxy-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

C28H23NO9 — CID 155549707

IUPAC(10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)c2cc1O)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4
InChIInChI=1S/C28H23NO9/c1-28-10-12-7-11-3-4-13-20(18(11)24(33)19(12)27(35)29(28)5-6-37-28)25(34)21-22(31)14-8-15(30)17(36-2)9-16(14)38-26(21)23(13)32/h7-9,30,32-34H,3-6,10H2,1-2H3/t28-/m1/s1
InChIKeyCTMARDCEDIHDQR-MUUNZHRXSA-N
MW517.49 g/mol
LogP3.29
Rot. Bonds1

About (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)-3,18,24,29-tetrahydroxy-23-methoxy-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 155549707) has the molecular formula C28H23NO9 and a molecular weight of 517.49 g/mol. Its IUPAC name is (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)-3,18,24,29-tetrahydroxy-23-methoxy-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 CID155549707
Molecular FormulaC28H23NO9
Molecular Weight517.49 g/mol
Exact Mass517.14
IUPAC Name(10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)c2cc1O)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4
InChIInChI=1S/C28H23NO9/c1-28-10-12-7-11-3-4-13-20(18(11)24(33)19(12)27(35)29(28)5-6-37-28)25(34)21-22(31)14-8-15(30)17(36-2)9-16(14)38-26(21)23(13)32/h7-9,30,32-34H,3-6,10H2,1-2H3/t28-/m1/s1
InChIKeyCTMARDCEDIHDQR-MUUNZHRXSA-N
XLogP3.29
TPSA149.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.49
LogP ≤ 53.29
H-Bond Donors ≤ 54
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)-3,18,24,29-tetrahydroxy-23-methoxy-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

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 (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)-3,18,24,29-tetrahydroxy-23-methoxy-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 155549707) is (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)-3,18,24,29-tetrahydroxy-23-methoxy-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)-3,18,24,29-tetrahydroxy-23-methoxy-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)c2cc1O)-c1c(cc2c(c1O)C(=O)N1CCO[C@]1(C)C2)CC4.
What is the InChIKey of (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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 CTMARDCEDIHDQR-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H23NO9/c1-28-10-12-7-11-3-4-13-20(18(11)24(33)19(12)27(35)29(28)5-6-37-28)25(34)21-22(31)14-8-15(30)17(36-2)9-16(14)38-26(21)23(13)32/h7-9,30,32-34H,3-6,10H2,1-2H3/t28-/m1/s1.
What are the key properties of (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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)-3,18,24,29-tetrahydroxy-23-methoxy-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 517.49 g/mol, XLogP of 3.29, 1 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-3,18,24,29-tetrahydroxy-23-methoxy-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 155549707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).