(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione

C54H77NO10S2 — CID 162994565

IUPAC(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
SMILESCCCCC[C@@H]1CN2C(=O)[C@]13[C@H](CO)CCC[C@H]3CSS[C@@H](O)[C@@]13C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]1C[C@H]4C=CC[C@](O)([C@@H]5O[C@H]5[C@H](C)C(C)C)[C@H]5CC[C@@](O)(C1=CC3=O)[C@]45CCc1cc(O)cc2c1
InChIInChI=1S/C54H77NO10S2/c1-6-7-8-11-34-27-55-37-20-32(21-38(57)23-37)15-18-50-33-14-10-17-52(63,46-45(65-46)31(4)30(2)3)43(50)16-19-53(50,64)40-24-44(60)51(26-42(59)41(58)25-49(51,5)39(40)22-33)48(62)67-66-29-36-13-9-12-35(28-56)54(34,36)47(55)61/h10,14,20-21,23-24,30-31,33-36,39,41-43,45-46,48,56-59,62-64H,6-9,11-13,15-19,22,25-29H2,1-5H3/t31-,33-,34-,35+,36+,39+,41+,42-,43+,45+,46-,48-,49-,50-,51+,52-,53-,54+/m1/s1
InChIKeyRGIGOAOBPRHHLD-ORXSIZKRSA-N
MW964.34 g/mol
LogP7.51
Rot. Bonds8

About (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione

(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione (PubChem CID 162994565) has the molecular formula C54H77NO10S2 and a molecular weight of 964.34 g/mol. Its IUPAC name is (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione.

Molecular Properties

Compound Name(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
PubChem CID162994565
Molecular FormulaC54H77NO10S2
Molecular Weight964.34 g/mol
Exact Mass963.50
IUPAC Name(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
SMILESCCCCC[C@@H]1CN2C(=O)[C@]13[C@H](CO)CCC[C@H]3CSS[C@@H](O)[C@@]13C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]1C[C@H]4C=CC[C@](O)([C@@H]5O[C@H]5[C@H](C)C(C)C)[C@H]5CC[C@@](O)(C1=CC3=O)[C@]45CCc1cc(O)cc2c1
InChIInChI=1S/C54H77NO10S2/c1-6-7-8-11-34-27-55-37-20-32(21-38(57)23-37)15-18-50-33-14-10-17-52(63,46-45(65-46)31(4)30(2)3)43(50)16-19-53(50,64)40-24-44(60)51(26-42(59)41(58)25-49(51,5)39(40)22-33)48(62)67-66-29-36-13-9-12-35(28-56)54(34,36)47(55)61/h10,14,20-21,23-24,30-31,33-36,39,41-43,45-46,48,56-59,62-64H,6-9,11-13,15-19,22,25-29H2,1-5H3/t31-,33-,34-,35+,36+,39+,41+,42-,43+,45+,46-,48-,49-,50-,51+,52-,53-,54+/m1/s1
InChIKeyRGIGOAOBPRHHLD-ORXSIZKRSA-N
XLogP7.51
TPSA191.52 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500964.34
LogP ≤ 57.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione with MolForge

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Related Compounds

2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162994564
(1S,2R,2'R,3'R,6R,10R,11R,12R,22R,23R,26S,27R,31R,33R,34R,36S,37R)-2,2',17,23,27,36,37-heptahydroxy-10-(hydroxymethyl)-34-methyl-3'-(methylaminomethyl)-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 162952319
17,23,27,36,37-pentahydroxy-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162894411
(1S,2S,6R,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162959062
CID 162846903
CID 162846903
CID 162830640
CID 162830640
(1S,2R,5S,6S,10R,11R,22R,23R,26S,27R,31S,33R,34R,36R,37R)-2,17,23,27,36,37-hexahydroxy-5,10,36-tris(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione
CID 162823810
(1S,6R,11R,22R,23R,26S,27R,31S,33R,34R,36S,37R)-17,23,27,36,37-pentahydroxy-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 163059014
CID 162893571
CID 162893571
17,23,27,36,37-pentahydroxy-10,36-bis(hydroxymethyl)-34-methyl-27-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-12,1'-cyclopentane]-39,43-dione
CID 163044688
2',5,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-1-(3-methoxypropyl)-34'-methyl-27'-[3-(3-methylbutan-2-yl)oxiran-2-yl]spiro[2-azatricyclo[10.2.1.04,8]pentadec-9-yne-6,12'-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene]-39',43'-dione
CID 162831985
(1S,2R,6S,10S,13S,15R,16S,17R,18R,28R,29R,32S,33R,37S,39R,40R,42R,43R)-2,16,23,29,33,42,43-heptahydroxy-10,42-bis(hydroxymethyl)-15-[[[1-(3-methoxypropyl)cyclopentyl]amino]methyl]-40-methyl-33-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-3,4-dithia-20-azaundecacyclo[27.15.3.117,20.121,25.01,40.06,18.010,18.013,17.028,32.028,37.039,47]nonatetraconta-11,21,23,25(48),35,46-hexaene-19,45-dione
CID 163087819

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
The IUPAC name of (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione (CID 162994565) is (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione.
What is the SMILES notation for (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
The canonical SMILES for (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione is CCCCC[C@@H]1CN2C(=O)[C@]13[C@H](CO)CCC[C@H]3CSS[C@@H](O)[C@@]13C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]1C[C@H]4C=CC[C@](O)([C@@H]5O[C@H]5[C@H](C)C(C)C)[C@H]5CC[C@@](O)(C1=CC3=O)[C@]45CCc1cc(O)cc2c1.
What is the InChIKey of (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
The InChIKey is RGIGOAOBPRHHLD-ORXSIZKRSA-N. The full InChI is InChI=1S/C54H77NO10S2/c1-6-7-8-11-34-27-55-37-20-32(21-38(57)23-37)15-18-50-33-14-10-17-52(63,46-45(65-46)31(4)30(2)3)43(50)16-19-53(50,64)40-24-44(60)51(26-42(59)41(58)25-49(51,5)39(40)22-33)48(62)67-66-29-36-13-9-12-35(28-56)54(34,36)47(55)61/h10,14,20-21,23-24,30-31,33-36,39,41-43,45-46,48,56-59,62-64H,6-9,11-13,15-19,22,25-29H2,1-5H3/t31-,33-,34-,35+,36+,39+,41+,42-,43+,45+,46-,48-,49-,50-,51+,52-,53-,54+/m1/s1.
What are the key properties of (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione?
(1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione has a molecular weight of 964.34 g/mol, XLogP of 7.51, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,10R,11S,12S,22R,23R,26S,27R,31S,33R,34R,36S,37R)-2,17,23,27,36,37-hexahydroxy-10-(hydroxymethyl)-34-methyl-27-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]-12-pentyl-3,4-dithia-14-azanonacyclo[21.15.3.111,14.115,19.01,34.06,11.022,26.022,31.033,41]tritetraconta-15,17,19(42),29,40-pentaene-39,43-dione is sourced from PubChem (CID 162994565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).