(2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde

C75H83NO11S6 — CID 163167544

About (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde

(2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde (PubChem CID 163167544) has the molecular formula C75H83NO11S6 and a molecular weight of 1366.89 g/mol. Its IUPAC name is (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde.

Molecular Properties

• Compound Name: (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde
• PubChem CID: 163167544
• Molecular Formula: C75H83NO11S6
• Molecular Weight: 1366.89 g/mol
• Exact Mass: 1365.43
• IUPAC Name: (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde
• SMILES: CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)O[C@H]2C[C@H]3c5c-4cc4c6c(ccc(c56)[C@@H](SSCCC[C@@H]2O)[C@@H]3O)C[C@@H](CCC2(O)CCCCC2)[C@H]4CCO)c2c(c1O)Cc1cccc(c1)[C@@H]1N[C@H]3CSSC[C@@H](C=O)c4cccc(c4)C[C@H]3C[C@H]1SSC2
• InChI: InChI=1S/C75H83NO11S6/c1-38(2)23-46-29-52(55-36-91-92-61-30-45-26-39-9-6-11-41(24-39)47(34-78)35-89-90-37-56(45)76-67(61)44-12-7-10-40(25-44)27-51(55)68(46)81)72-71(84)70(83)66-60(87-72)33-58(80)64-53-31-50-48(17-21-77)42(16-20-75(85)18-4-3-5-19-75)28-43-14-15-49-65(62(43)50)63(53)54-32-59(86-73(64)66)57(79)13-8-22-88-93-74(49)69(54)82/h6-7,9-12,14-15,24-25,29,31,33-34,38,42,45,47-48,54,56-57,59,61,67,69,74,76-77,79-82,84-85H,3-5,8,13,16-23,26-28,30,32,35-37H2,1-2H3/t42-,45+,47-,48-,54+,56+,57+,59+,61-,67+,69-,74-/m1/s1
• InChIKey: UBCVNKSHCYXYJL-GTOUILJISA-N
• XLogP: 15.69
• TPSA: 210.15 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1366.89
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde?

The IUPAC name of (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde (CID 163167544) is (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde.

What is the SMILES notation for (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde?

The canonical SMILES for (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde is CC(C)Cc1cc(-c2oc3cc(O)c4c(c3c(=O)c2O)O[C@H]2C[C@H]3c5c-4cc4c6c(ccc(c56)[C@@H](SSCCC[C@@H]2O)[C@@H]3O)C[C@@H](CCC2(O)CCCCC2)[C@H]4CCO)c2c(c1O)Cc1cccc(c1)[C@@H]1N[C@H]3CSSC[C@@H](C=O)c4cccc(c4)C[C@H]3C[C@H]1SSC2.

What is the InChIKey of (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde?

The InChIKey is UBCVNKSHCYXYJL-GTOUILJISA-N. The full InChI is InChI=1S/C75H83NO11S6/c1-38(2)23-46-29-52(55-36-91-92-61-30-45-26-39-9-6-11-41(24-39)47(34-78)35-89-90-37-56(45)76-67(61)44-12-7-10-40(25-44)27-51(55)68(46)81)72-71(84)70(83)66-60(87-72)33-58(80)64-53-31-50-48(17-21-77)42(16-20-75(85)18-4-3-5-19-75)28-43-14-15-49-65(62(43)50)63(53)54-32-59(86-73(64)66)57(79)13-8-22-88-93-74(49)69(54)82/h6-7,9-12,14-15,24-25,29,31,33-34,38,42,45,47-48,54,56-57,59,61,67,69,74,76-77,79-82,84-85H,3-5,8,13,16-23,26-28,30,32,35-37H2,1-2H3/t42-,45+,47-,48-,54+,56+,57+,59+,61-,67+,69-,74-/m1/s1.

What are the key properties of (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde?

(2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde has a molecular weight of 1366.89 g/mol, XLogP of 15.69, 9 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,9R,16R,18S)-26-hydroxy-25-(2-methylpropyl)-23-[(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-21-oxo-18,24-dioxa-30,31-dithiaoctacyclo[23.8.1.13,7.02,13.04,32.014,23.017,22.011,35]pentatriaconta-2(13),3,5,7(35),11,14(23),15,17(22),19-nonaen-19-yl]-6,7,19,20-tetrathia-3-azahexacyclo[27.3.1.110,14.02,18.04,16.022,27]tetratriaconta-1(32),10,12,14(34),22,24,26,29(33),30-nonaene-9-carbaldehyde is sourced from PubChem (CID 163167544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).