(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one

C41H50N2O8S2 — CID 162834942

IUPAC(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
SMILESCN[C@H](O[C@@H]1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2[C@H]2CC[C@H]1C[C@@H](O)CSS2)c1ccc(NC[C@H](C)O)c(CO)c1
InChIInChI=1S/C41H50N2O8S2/c1-23(45)20-43-34-13-7-27(16-28(34)21-44)41(42-2)51-36-19-30(47)11-5-25-8-14-35(49)40(50-3)38(25)32-12-6-24-4-10-29(46)18-33(24)39(32)37-15-9-26(36)17-31(48)22-52-53-37/h4,6-8,10,12-14,16,18,23,26,31,36-37,41-46,48-49H,5,9,11,15,17,19-22H2,1-3H3/t23-,26-,31+,36+,37+,41+/m0/s1
InChIKeyOBZIPZOCXGFAGG-ZZTUCJBZSA-N
MW762.99 g/mol
LogP7.00
Rot. Bonds9

About (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one

(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one (PubChem CID 162834942) has the molecular formula C41H50N2O8S2 and a molecular weight of 762.99 g/mol. Its IUPAC name is (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one.

Molecular Properties

Compound Name(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
PubChem CID162834942
Molecular FormulaC41H50N2O8S2
Molecular Weight762.99 g/mol
Exact Mass762.30
IUPAC Name(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
SMILESCN[C@H](O[C@@H]1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2[C@H]2CC[C@H]1C[C@@H](O)CSS2)c1ccc(NC[C@H](C)O)c(CO)c1
InChIInChI=1S/C41H50N2O8S2/c1-23(45)20-43-34-13-7-27(16-28(34)21-44)41(42-2)51-36-19-30(47)11-5-25-8-14-35(49)40(50-3)38(25)32-12-6-24-4-10-29(46)18-33(24)39(32)37-15-9-26(36)17-31(48)22-52-53-37/h4,6-8,10,12-14,16,18,23,26,31,36-37,41-46,48-49H,5,9,11,15,17,19-22H2,1-3H3/t23-,26-,31+,36+,37+,41+/m0/s1
InChIKeyOBZIPZOCXGFAGG-ZZTUCJBZSA-N
XLogP7.00
TPSA160.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500762.99
LogP ≤ 57.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one with MolForge

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Related Compounds

22-[(cyclopentylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-5,14,25-trihydroxy-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
CID 163101795
8,17-dihydroxy-25-[[3-(hydroxymethyl)-4-(2-hydroxypropylamino)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 163086815
5,14,25-trihydroxy-13-methoxy-22-(methylaminomethoxy)-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one
CID 162831637
8,17-dihydroxy-25-[(3-hydroxyphenyl)-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162924615
(25R)-8,17-dihydroxy-25-[(S)-[3-hydroxy-5-(methylaminomethyl)phenyl]-(methylamino)methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162927281
8,17,28-trihydroxy-25-[(4-hydroxybutylamino)-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162960561
(1S,25S,26R,28R)-8,17,25,28-tetrahydroxy-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 163096169
12-[(cyclohexylamino)-[3-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]methoxy]-4,23-dihydroxy-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162827193
8,17,28-trihydroxy-25-[[3-(1-hydroxycyclopentyl)propylamino]-[5-(hydroxymethyl)-2-(3-hydroxypropyl)-4-(2-oxopropylamino)phenyl]methoxy]-16-methoxy-2,3-dithiapentacyclo[24.2.2.05,14.06,11.015,20]triaconta-5(14),6(11),7,9,12,15(20),16,18-octaen-23-one
CID 162834345
4,23-dihydroxy-12-[(3-hydroxyphenyl)-(methylamino)methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 163102587
4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162915417
4,15,23-trihydroxy-12-[[2-[2-(1-hydroxycyclohexyl)ethyl]-5-(hydroxymethyl)-4-(2-oxopropylamino)phenyl]-[3-(1-hydroxycyclohexyl)propylamino]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
CID 162929885

Frequently Asked Questions

What is the IUPAC name of (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?
The IUPAC name of (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one (CID 162834942) is (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one.
What is the SMILES notation for (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?
The canonical SMILES for (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one is CN[C@H](O[C@@H]1CC(=O)CCc2ccc(O)c(OC)c2-c2ccc3ccc(O)cc3c2[C@H]2CC[C@H]1C[C@@H](O)CSS2)c1ccc(NC[C@H](C)O)c(CO)c1.
What is the InChIKey of (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?
The InChIKey is OBZIPZOCXGFAGG-ZZTUCJBZSA-N. The full InChI is InChI=1S/C41H50N2O8S2/c1-23(45)20-43-34-13-7-27(16-28(34)21-44)41(42-2)51-36-19-30(47)11-5-25-8-14-35(49)40(50-3)38(25)32-12-6-24-4-10-29(46)18-33(24)39(32)37-15-9-26(36)17-31(48)22-52-53-37/h4,6-8,10,12-14,16,18,23,26,31,36-37,41-46,48-49H,5,9,11,15,17,19-22H2,1-3H3/t23-,26-,31+,36+,37+,41+/m0/s1.
What are the key properties of (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one?
(1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one has a molecular weight of 762.99 g/mol, XLogP of 7.00, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,22R,23S,25R)-5,14,25-trihydroxy-22-[(R)-[3-(hydroxymethyl)-4-[[(2S)-2-hydroxypropyl]amino]phenyl]-(methylamino)methoxy]-13-methoxy-27,28-dithiapentacyclo[21.5.2.02,11.03,8.012,17]triaconta-2(11),3(8),4,6,9,12(17),13,15-octaen-20-one is sourced from PubChem (CID 162834942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).