[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate

C36H61N3O4S — CID 155475859

IUPAC[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate
SMILESC[C@@H]1CC23C(=O)CC[C@]24[C@@H](C)[C@H](O)[C@](CNCCCCCCN)(C2CC2)C[C@@H](OC(=O)CSC2CCC(CN)CC2)[C@@]1(C)[C@H]34
InChIInChI=1S/C36H61N3O4S/c1-23-18-36-28(40)14-15-35(36)24(2)31(42)34(26-10-11-26,22-39-17-7-5-4-6-16-37)19-29(33(23,3)32(35)36)43-30(41)21-44-27-12-8-25(20-38)9-13-27/h23-27,29,31-32,39,42H,4-22,37-38H2,1-3H3/t23-,24+,25?,27?,29-,31+,32+,33+,34-,35-,36?/m1/s1
InChIKeyUDMQHBRIONMNDZ-JAHQXJSSSA-N
MW631.97 g/mol
LogP5.07
Rot. Bonds14

About [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate

[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate (PubChem CID 155475859) has the molecular formula C36H61N3O4S and a molecular weight of 631.97 g/mol. Its IUPAC name is [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate.

Molecular Properties

Compound Name[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate
PubChem CID155475859
Molecular FormulaC36H61N3O4S
Molecular Weight631.97 g/mol
Exact Mass631.44
IUPAC Name[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate
SMILESC[C@@H]1CC23C(=O)CC[C@]24[C@@H](C)[C@H](O)[C@](CNCCCCCCN)(C2CC2)C[C@@H](OC(=O)CSC2CCC(CN)CC2)[C@@]1(C)[C@H]34
InChIInChI=1S/C36H61N3O4S/c1-23-18-36-28(40)14-15-35(36)24(2)31(42)34(26-10-11-26,22-39-17-7-5-4-6-16-37)19-29(33(23,3)32(35)36)43-30(41)21-44-27-12-8-25(20-38)9-13-27/h23-27,29,31-32,39,42H,4-22,37-38H2,1-3H3/t23-,24+,25?,27?,29-,31+,32+,33+,34-,35-,36?/m1/s1
InChIKeyUDMQHBRIONMNDZ-JAHQXJSSSA-N
XLogP5.07
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.97
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate?
The IUPAC name of [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate (CID 155475859) is [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate.
What is the SMILES notation for [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate?
The canonical SMILES for [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate is C[C@@H]1CC23C(=O)CC[C@]24[C@@H](C)[C@H](O)[C@](CNCCCCCCN)(C2CC2)C[C@@H](OC(=O)CSC2CCC(CN)CC2)[C@@]1(C)[C@H]34.
What is the InChIKey of [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate?
The InChIKey is UDMQHBRIONMNDZ-JAHQXJSSSA-N. The full InChI is InChI=1S/C36H61N3O4S/c1-23-18-36-28(40)14-15-35(36)24(2)31(42)34(26-10-11-26,22-39-17-7-5-4-6-16-37)19-29(33(23,3)32(35)36)43-30(41)21-44-27-12-8-25(20-38)9-13-27/h23-27,29,31-32,39,42H,4-22,37-38H2,1-3H3/t23-,24+,25?,27?,29-,31+,32+,33+,34-,35-,36?/m1/s1.
What are the key properties of [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate?
[(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate has a molecular weight of 631.97 g/mol, XLogP of 5.07, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R,8R,9R,11S,12S,13R,14R)-11-[(6-aminohexylamino)methyl]-11-cyclopropyl-12-hydroxy-7,8,13-trimethyl-4-oxo-9-tetracyclo[6.5.1.01,5.05,14]tetradecanyl] 2-[4-(aminomethyl)cyclohexyl]sulfanylacetate is sourced from PubChem (CID 155475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).