(1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one

C55H60N4O7S2 — CID 162858236

About (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one

(1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one (PubChem CID 162858236) has the molecular formula C55H60N4O7S2 and a molecular weight of 953.24 g/mol. Its IUPAC name is (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one.

Molecular Properties

• Compound Name: (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one
• PubChem CID: 162858236
• Molecular Formula: C55H60N4O7S2
• Molecular Weight: 953.24 g/mol
• Exact Mass: 952.39
• IUPAC Name: (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one
• SMILES: N[C@@H]1NC[C@]23C=C[C@H]4c5c(ccc1c52)[C@@H](O)C#C[C@@H]1[C@H](Oc2c(cc(O)c(CCC(=O)C[C@H](O)[C@H]5C=C[C@@H](C6CCCCC6)C[C@H]5O)c2CSSC3)OC#CC12CCCC2)n1cc2[nH]cc4c2c1
• InChI: InChI=1S/C55H60N4O7S2/c56-52-38-13-12-37-44(61)15-14-42-53-59-26-40-39(25-57-43(40)27-59)35-16-19-55(29-58-52,50(38)49(35)37)30-68-67-28-41-34(47(64)24-48(51(41)66-53)65-21-20-54(42)17-4-5-18-54)11-9-33(60)23-46(63)36-10-8-32(22-45(36)62)31-6-2-1-3-7-31/h8,10,12-13,16,19,24-27,31-32,35-36,42,44-46,52-53,57-58,61-64H,1-7,9,11,17-18,22-23,28-30,56H2/t32-,35-,36+,42-,44+,45-,46+,52-,53+,55+/m1/s1
• InChIKey: XQPPHSJZWNGHCO-KHDFFEQFSA-N
• XLogP: 8.61
• TPSA: 175.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	953.24
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one?

The IUPAC name of (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one (CID 162858236) is (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one.

What is the SMILES notation for (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one?

The canonical SMILES for (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one is N[C@@H]1NC[C@]23C=C[C@H]4c5c(ccc1c52)[C@@H](O)C#C[C@@H]1[C@H](Oc2c(cc(O)c(CCC(=O)C[C@H](O)[C@H]5C=C[C@@H](C6CCCCC6)C[C@H]5O)c2CSSC3)OC#CC12CCCC2)n1cc2[nH]cc4c2c1.

What is the InChIKey of (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one?

The InChIKey is XQPPHSJZWNGHCO-KHDFFEQFSA-N. The full InChI is InChI=1S/C55H60N4O7S2/c56-52-38-13-12-37-44(61)15-14-42-53-59-26-40-39(25-57-43(40)27-59)35-16-19-55(29-58-52,50(38)49(35)37)30-68-67-28-41-34(47(64)24-48(51(41)66-53)65-21-20-54(42)17-4-5-18-54)11-9-33(60)23-46(63)36-10-8-32(22-45(36)62)31-6-2-1-3-7-31/h8,10,12-13,16,19,24-27,31-32,35-36,42,44-46,52-53,57-58,61-64H,1-7,9,11,17-18,22-23,28-30,56H2/t32-,35-,36+,42-,44+,45-,46+,52-,53+,55+/m1/s1.

What are the key properties of (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one?

(1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one has a molecular weight of 953.24 g/mol, XLogP of 8.61, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-5-[(1S,4R,9S,12S,24S,32S)-4-amino-9,19-dihydroxyspiro[16,23-dioxa-36,37-dithia-3,25,29-triazanonacyclo[19.13.4.25,8.125,28.01,6.07,32.012,24.017,22.027,31]hentetraconta-5,7,17(22),18,20,26,28(39),30,33,40-decaen-10,14-diyne-13,1'-cyclopentane]-20-yl]-1-[(1S,4R,6R)-4-cyclohexyl-6-hydroxycyclohex-2-en-1-yl]-1-hydroxypentan-3-one is sourced from PubChem (CID 162858236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).