(5R)-1-[(1S,13S,16R,33S)-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 163118842

About (5R)-1-[(1S,13S,16R,33S)-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

(5R)-1-[(1S,13S,16R,33S)-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 163118842) has the molecular formula C39H46N4O5S2 and a molecular weight of 714.95 g/mol. Its IUPAC name is (5R)-1-[(1S,13S,16R,33S)-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 Name: (5R)-1-[(1S,13S,16R,33S)-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: 163118842
• Molecular Formula: C39H46N4O5S2
• Molecular Weight: 714.95 g/mol
• Exact Mass: 714.29
• IUPAC Name: (5R)-1-[(1S,13S,16R,33S)-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
• SMILES: CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c2c1CSSC[C@@H]1CN[C@@H](N)c3ccc4c(c31)CC1=CN=C3CN(C=C13)[C@H](CC#C[C@@H]4O)O2
• InChI: 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/t25-,26+,34-,36-,39+/m0/s1
• InChIKey: ATYDMUDYEUABJF-XHVXMSGOSA-N
• XLogP: 5.69
• TPSA: 140.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.95
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(1S,13S,16R,33S)-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 (5R)-1-[(1S,13S,16R,33S)-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 163118842) is (5R)-1-[(1S,13S,16R,33S)-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 (5R)-1-[(1S,13S,16R,33S)-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 (5R)-1-[(1S,13S,16R,33S)-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 CCCCC[C@@H](O)CC(=O)CCc1ccc(O)c2c1CSSC[C@@H]1CN[C@@H](N)c3ccc4c(c31)CC1=CN=C3CN(C=C13)[C@H](CC#C[C@@H]4O)O2.

What is the InChIKey of (5R)-1-[(1S,13S,16R,33S)-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-XHVXMSGOSA-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/t25-,26+,34-,36-,39+/m0/s1.

What are the key properties of (5R)-1-[(1S,13S,16R,33S)-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?

(5R)-1-[(1S,13S,16R,33S)-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 (5R)-1-[(1S,13S,16R,33S)-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 163118842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).