2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde

C37H43NO11S2 — CID 163038197

IUPAC2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde
SMILESCOc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSSC(Cc1ccccc1)C1C(CC=O)C(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O
InChIInChI=1S/C37H43NO11S2/c1-18-14-21-22(17-40)25(47-2)16-26-29(21)31(42)28(18)24(41)10-13-50-51-27(15-19-6-4-3-5-7-19)30-20(9-12-39)23(38)8-11-37(30,46)35-33(44)32(43)34(45)36(48-26)49-35/h3-8,11-12,14,16,20,23,27,30,32-36,40,42-46H,9-10,13,15,17,38H2,1-2H3
InChIKeyRZVFNPVYGINMJE-UHFFFAOYSA-N
MW741.88 g/mol
LogP2.57
Rot. Bonds6

About 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde

2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde (PubChem CID 163038197) has the molecular formula C37H43NO11S2 and a molecular weight of 741.88 g/mol. Its IUPAC name is 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde.

Molecular Properties

Compound Name2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde
PubChem CID163038197
Molecular FormulaC37H43NO11S2
Molecular Weight741.88 g/mol
Exact Mass741.23
IUPAC Name2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde
SMILESCOc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSSC(Cc1ccccc1)C1C(CC=O)C(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O
InChIInChI=1S/C37H43NO11S2/c1-18-14-21-22(17-40)25(47-2)16-26-29(21)31(42)28(18)24(41)10-13-50-51-27(15-19-6-4-3-5-7-19)30-20(9-12-39)23(38)8-11-37(30,46)35-33(44)32(43)34(45)36(48-26)49-35/h3-8,11-12,14,16,20,23,27,30,32-36,40,42-46H,9-10,13,15,17,38H2,1-2H3
InChIKeyRZVFNPVYGINMJE-UHFFFAOYSA-N
XLogP2.57
TPSA209.23 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.88
LogP ≤ 52.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde?
The IUPAC name of 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde (CID 163038197) is 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde.
What is the SMILES notation for 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde?
The canonical SMILES for 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde is COc1cc2c3c(O)c(c(C)cc3c1CO)C(=O)CCSSC(Cc1ccccc1)C1C(CC=O)C(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O.
What is the InChIKey of 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde?
The InChIKey is RZVFNPVYGINMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43NO11S2/c1-18-14-21-22(17-40)25(47-2)16-26-29(21)31(42)28(18)24(41)10-13-50-51-27(15-19-6-4-3-5-7-19)30-20(9-12-39)23(38)8-11-37(30,46)35-33(44)32(43)34(45)36(48-26)49-35/h3-8,11-12,14,16,20,23,27,30,32-36,40,42-46H,9-10,13,15,17,38H2,1-2H3.
What are the key properties of 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde?
2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde has a molecular weight of 741.88 g/mol, XLogP of 2.57, 6 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-amino-14-benzyl-4,5,6,8,28-pentahydroxy-24-(hydroxymethyl)-25-methoxy-21-methyl-19-oxo-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(26),9,20(28),21,23(27),24-hexaen-12-yl]acetaldehyde is sourced from PubChem (CID 163038197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).