1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one

C39H46N4O5S2 — CID 163118840

IUPAC1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c2c1CSSCC1CNC(N)c3ccc4c(c31)CC1=CN=C3CN(C=C13)C(CC#CC4O)O2
InChIInChI=1S/C39H46N4O5S2/c1-2-3-4-6-26(44)16-27(45)11-9-23-10-14-35(47)38-32(23)22-50-49-21-25-18-42-39(40)29-13-12-28-30(37(25)29)15-24-17-41-33-20-43(19-31(24)33)36(48-38)8-5-7-34(28)46/h10,12-14,17,19,25-26,34,36,39,42,44,46-47H,2-4,6,8-9,11,15-16,18,20-22,40H2,1H3
InChIKeyATYDMUDYEUABJF-UHFFFAOYSA-N
MW714.95 g/mol
LogP5.69
Rot. Bonds9

About 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one

1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one (PubChem CID 163118840) has the molecular formula C39H46N4O5S2 and a molecular weight of 714.95 g/mol. Its IUPAC name is 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one.

Molecular Properties

Compound Name1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one
PubChem CID163118840
Molecular FormulaC39H46N4O5S2
Molecular Weight714.95 g/mol
Exact Mass714.29
IUPAC Name1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one
SMILESCCCCCC(O)CC(=O)CCc1ccc(O)c2c1CSSCC1CNC(N)c3ccc4c(c31)CC1=CN=C3CN(C=C13)C(CC#CC4O)O2
InChIInChI=1S/C39H46N4O5S2/c1-2-3-4-6-26(44)16-27(45)11-9-23-10-14-35(47)38-32(23)22-50-49-21-25-18-42-39(40)29-13-12-28-30(37(25)29)15-24-17-41-33-20-43(19-31(24)33)36(48-38)8-5-7-34(28)46/h10,12-14,17,19,25-26,34,36,39,42,44,46-47H,2-4,6,8-9,11,15-16,18,20-22,40H2,1H3
InChIKeyATYDMUDYEUABJF-UHFFFAOYSA-N
XLogP5.69
TPSA140.64 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.95
LogP ≤ 55.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one?
The IUPAC name of 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one (CID 163118840) is 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one.
What is the SMILES notation for 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one?
The canonical SMILES for 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one is CCCCCC(O)CC(=O)CCc1ccc(O)c2c1CSSCC1CNC(N)c3ccc4c(c31)CC1=CN=C3CN(C=C13)C(CC#CC4O)O2.
What is the InChIKey of 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one?
The InChIKey is ATYDMUDYEUABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N4O5S2/c1-2-3-4-6-26(44)16-27(45)11-9-23-10-14-35(47)38-32(23)22-50-49-21-25-18-42-39(40)29-13-12-28-30(37(25)29)15-24-17-41-33-20-43(19-31(24)33)36(48-38)8-5-7-34(28)46/h10,12-14,17,19,25-26,34,36,39,42,44,46-47H,2-4,6,8-9,11,15-16,18,20-22,40H2,1H3.
What are the key properties of 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one?
1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one has a molecular weight of 714.95 g/mol, XLogP of 5.69, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(16-amino-4,33-dihydroxy-2-oxa-10,11-dithia-15,25,29-triazaheptacyclo[18.9.4.113,17.126,29.03,8.023,27.021,35]pentatriaconta-3,5,7,17(35),18,20,23,25,27-nonaen-31-yn-7-yl)-5-hydroxydecan-3-one is sourced from PubChem (CID 163118840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).