11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one

C27H33NO9S2 — CID 162827840

IUPAC11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one
SMILESCOc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSCC1CC(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O
InChIInChI=1S/C27H33NO9S2/c1-12-7-13-8-16(35-2)10-18-20(13)21(30)19(12)17(29)4-6-38-39-11-14-9-15(28)3-5-27(14,34)25-23(32)22(31)24(33)26(36-18)37-25/h3,5,7-8,10,14-15,22-26,30-34H,4,6,9,11,28H2,1-2H3
InChIKeyAQVGGWCAMOKKPE-UHFFFAOYSA-N
MW579.69 g/mol
LogP1.65
Rot. Bonds1

About 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one

11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one (PubChem CID 162827840) has the molecular formula C27H33NO9S2 and a molecular weight of 579.69 g/mol. Its IUPAC name is 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one.

Molecular Properties

Compound Name11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one
PubChem CID162827840
Molecular FormulaC27H33NO9S2
Molecular Weight579.69 g/mol
Exact Mass579.16
IUPAC Name11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one
SMILESCOc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSCC1CC(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O
InChIInChI=1S/C27H33NO9S2/c1-12-7-13-8-16(35-2)10-18-20(13)21(30)19(12)17(29)4-6-38-39-11-14-9-15(28)3-5-27(14,34)25-23(32)22(31)24(33)26(36-18)37-25/h3,5,7-8,10,14-15,22-26,30-34H,4,6,9,11,28H2,1-2H3
InChIKeyAQVGGWCAMOKKPE-UHFFFAOYSA-N
XLogP1.65
TPSA171.93 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.69
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one?
The IUPAC name of 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one (CID 162827840) is 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one.
What is the SMILES notation for 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one?
The canonical SMILES for 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one is COc1cc2c3c(O)c(c(C)cc3c1)C(=O)CCSSCC1CC(N)C=CC1(O)C1OC(O2)C(O)C(O)C1O.
What is the InChIKey of 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one?
The InChIKey is AQVGGWCAMOKKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO9S2/c1-12-7-13-8-16(35-2)10-18-20(13)21(30)19(12)17(29)4-6-38-39-11-14-9-15(28)3-5-27(14,34)25-23(32)22(31)24(33)26(36-18)37-25/h3,5,7-8,10,14-15,22-26,30-34H,4,6,9,11,28H2,1-2H3.
What are the key properties of 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one?
11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one has a molecular weight of 579.69 g/mol, XLogP of 1.65, 1 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-4,5,6,8,28-pentahydroxy-25-methoxy-21-methyl-2,29-dioxa-15,16-dithiapentacyclo[18.6.2.13,7.08,13.023,27]nonacosa-1(27),9,20(28),21,23,25-hexaen-19-one is sourced from PubChem (CID 162827840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).