(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one

C75H85NO12S4 — CID 163145195

IUPAC(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one
SMILESCC(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]1NC[C@H](Cc3cccc(CC(=O)CCO)c3)C[C@@H]1SSC2
InChIInChI=1S/C75H85NO12S4/c1-39(2)25-47-33-53(56-38-90-91-61-31-43(27-40-9-6-10-41(26-40)29-48(79)17-22-77)37-76-67(61)46-12-7-11-42(28-46)30-52(56)68(47)82)72-71(85)70(84)66-60(88-72)36-58(81)64-54-34-51-49(18-23-78)44(16-21-75(86)19-4-3-5-20-75)32-45-14-15-50-65(62(45)51)63(54)55-35-59(87-73(64)66)57(80)13-8-24-89-92-74(50)69(55)83/h6-7,9-12,14-15,26,28,33-34,36,39,43-44,49,55,57,59,61,67,69,74,76-78,80-83,85-86H,3-5,8,13,16-25,27,29-32,35,37-38H2,1-2H3/t43-,44+,49+,55-,57+,59-,61+,67-,69+,74+/m1/s1
InChIKeyLHJNCOKPOALNKZ-QTLYOQALSA-N
MW1320.77 g/mol
LogP14.14
Rot. Bonds14

About (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one

(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one (PubChem CID 163145195) has the molecular formula C75H85NO12S4 and a molecular weight of 1320.77 g/mol. Its IUPAC name is (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one.

Molecular Properties

Compound Name(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one
PubChem CID163145195
Molecular FormulaC75H85NO12S4
Molecular Weight1320.77 g/mol
Exact Mass1319.50
IUPAC Name(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one
SMILESCC(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]1NC[C@H](Cc3cccc(CC(=O)CCO)c3)C[C@@H]1SSC2
InChIInChI=1S/C75H85NO12S4/c1-39(2)25-47-33-53(56-38-90-91-61-31-43(27-40-9-6-10-41(26-40)29-48(79)17-22-77)37-76-67(61)46-12-7-11-42(28-46)30-52(56)68(47)82)72-71(85)70(84)66-60(88-72)36-58(81)64-54-34-51-49(18-23-78)44(16-21-75(86)19-4-3-5-20-75)32-45-14-15-50-65(62(45)51)63(54)55-35-59(87-73(64)66)57(80)13-8-24-89-92-74(50)69(55)83/h6-7,9-12,14-15,26,28,33-34,36,39,43-44,49,55,57,59,61,67,69,74,76-78,80-83,85-86H,3-5,8,13,16-25,27,29-32,35,37-38H2,1-2H3/t43-,44+,49+,55-,57+,59-,61+,67-,69+,74+/m1/s1
InChIKeyLHJNCOKPOALNKZ-QTLYOQALSA-N
XLogP14.14
TPSA230.38 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001320.77
LogP ≤ 514.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one?
The IUPAC name of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one (CID 163145195) is (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one.
What is the SMILES notation for (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one?
The canonical SMILES for (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one 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]1NC[C@H](Cc3cccc(CC(=O)CCO)c3)C[C@@H]1SSC2.
What is the InChIKey of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one?
The InChIKey is LHJNCOKPOALNKZ-QTLYOQALSA-N. The full InChI is InChI=1S/C75H85NO12S4/c1-39(2)25-47-33-53(56-38-90-91-61-31-43(27-40-9-6-10-41(26-40)29-48(79)17-22-77)37-76-67(61)46-12-7-11-42(28-46)30-52(56)68(47)82)72-71(85)70(84)66-60(88-72)36-58(81)64-54-34-51-49(18-23-78)44(16-21-75(86)19-4-3-5-20-75)32-45-14-15-50-65(62(45)51)63(54)55-35-59(87-73(64)66)57(80)13-8-24-89-92-74(50)69(55)83/h6-7,9-12,14-15,26,28,33-34,36,39,43-44,49,55,57,59,61,67,69,74,76-78,80-83,85-86H,3-5,8,13,16-25,27,29-32,35,37-38H2,1-2H3/t43-,44+,49+,55-,57+,59-,61+,67-,69+,74+/m1/s1.
What are the key properties of (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one?
(1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one has a molecular weight of 1320.77 g/mol, XLogP of 14.14, 14 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,25R,26S,32S,33S)-15,20,26,33-tetrahydroxy-9-[2-(1-hydroxycyclohexyl)ethyl]-10-(2-hydroxyethyl)-19-[(2R,5R,7S)-15-hydroxy-5-[[3-(4-hydroxy-2-oxobutyl)phenyl]methyl]-14-(2-methylpropyl)-8,9-dithia-3-azatetracyclo[16.3.1.02,7.011,16]docosa-1(21),11,13,15,18(22),19-hexaen-12-yl]-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-21-one is sourced from PubChem (CID 163145195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).