[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate

C33H33NO7S2 — CID 162956153

IUPAC[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate
SMILESCNC1C=Cc2c(c(O)cc3c2C2Oc4c(ccc5c4C(CSSC3)Cc3cc(O)cc(OC)c3-5)C2COC(C)=O)OC1
InChIInChI=1S/C33H33NO7S2/c1-16(35)39-13-25-22-6-7-23-28-17(9-21(36)11-27(28)38-3)8-18-14-42-43-15-19-10-26(37)31-24(5-4-20(34-2)12-40-31)30(19)33(25)41-32(22)29(18)23/h4-7,9-11,18,20,25,33-34,36-37H,8,12-15H2,1-3H3
InChIKeyUPKPENHXZJOMRU-UHFFFAOYSA-N
MW619.76 g/mol
LogP6.08
Rot. Bonds4

About [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate

[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate (PubChem CID 162956153) has the molecular formula C33H33NO7S2 and a molecular weight of 619.76 g/mol. Its IUPAC name is [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate.

Molecular Properties

Compound Name[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate
PubChem CID162956153
Molecular FormulaC33H33NO7S2
Molecular Weight619.76 g/mol
Exact Mass619.17
IUPAC Name[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate
SMILESCNC1C=Cc2c(c(O)cc3c2C2Oc4c(ccc5c4C(CSSC3)Cc3cc(O)cc(OC)c3-5)C2COC(C)=O)OC1
InChIInChI=1S/C33H33NO7S2/c1-16(35)39-13-25-22-6-7-23-28-17(9-21(36)11-27(28)38-3)8-18-14-42-43-15-19-10-26(37)31-24(5-4-20(34-2)12-40-31)30(19)33(25)41-32(22)29(18)23/h4-7,9-11,18,20,25,33-34,36-37H,8,12-15H2,1-3H3
InChIKeyUPKPENHXZJOMRU-UHFFFAOYSA-N
XLogP6.08
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate 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 [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate?
The IUPAC name of [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate (CID 162956153) is [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate.
What is the SMILES notation for [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate?
The canonical SMILES for [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate is CNC1C=Cc2c(c(O)cc3c2C2Oc4c(ccc5c4C(CSSC3)Cc3cc(O)cc(OC)c3-5)C2COC(C)=O)OC1.
What is the InChIKey of [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate?
The InChIKey is UPKPENHXZJOMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO7S2/c1-16(35)39-13-25-22-6-7-23-28-17(9-21(36)11-27(28)38-3)8-18-14-42-43-15-19-10-26(37)31-24(5-4-20(34-2)12-40-31)30(19)33(25)41-32(22)29(18)23/h4-7,9-11,18,20,25,33-34,36-37H,8,12-15H2,1-3H3.
What are the key properties of [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate?
[12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate has a molecular weight of 619.76 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [12,23-dihydroxy-25-methoxy-8-(methylamino)-2,10-dioxa-16,17-dithiaheptacyclo[17.11.1.13,30.04,14.05,11.021,26.027,31]dotriaconta-1(30),4,6,11,13,21(26),22,24,27(31),28-decaen-32-yl]methyl acetate is sourced from PubChem (CID 162956153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).