(1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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

C71H96N2O13S2 — CID 163099357

About (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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

(1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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 (PubChem CID 163099357) has the molecular formula C71H96N2O13S2 and a molecular weight of 1249.68 g/mol. Its IUPAC name is (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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.

Molecular Properties

• Compound Name: (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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
• PubChem CID: 163099357
• Molecular Formula: C71H96N2O13S2
• Molecular Weight: 1249.68 g/mol
• Exact Mass: 1248.64
• IUPAC Name: (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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
• SMILES: CO[C@@H]1C=C[C@@H]2C[C@H]3N[C@@]4(CC[C@H](CC#C[C@@H]5C[C@@]6(CN7C(=O)[C@]68[C@H](CO)CCC[C@H]8CSS[C@H](O)[C@]68C[C@@H](O)[C@](O)(CO)C[C@@]6(C)[C@H]6C[C@H]9C=CC[C@](O)([C@H]%10O[C@@H]%10[C@H](C)C(C)C)[C@@H]%10CC[C@](O)(C6=CC8=O)[C@]9%10CCc6cc(O)cc7c6)[C@H](O)[C@@H]53)C4)[C@@H]2C1
• InChI: InChI=1S/C71H96N2O13S2/c1-38(2)39(3)58-60(86-58)69(83)19-8-13-44-26-51-52-29-55(77)68(32-56(78)66(82,37-75)35-63(51,68)4)62(81)88-87-34-46-12-7-11-45(33-74)71(46)61(80)73(47-23-41(24-48(76)27-47)17-21-67(44)54(69)18-22-70(52,67)84)36-64(71)31-43-10-6-9-40-16-20-65(30-40)50-28-49(85-5)15-14-42(50)25-53(72-65)57(43)59(64)79/h8,13-15,23-24,27,29,38-40,42-46,49-51,53-54,56-60,62,72,74-76,78-79,81-84H,7,9,11-12,16-22,25-26,28,30-37H2,1-5H3/t39-,40+,42-,43-,44-,45+,46+,49-,50-,51+,53-,54-,56-,57+,58-,59-,60+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71-/m1/s1
• InChIKey: SIRMZMZIAXMILM-OJPOXMGJSA-N
• XLogP: 7.17
• TPSA: 253.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1249.68
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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?

The IUPAC name of (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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 163099357) is (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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.

What is the SMILES notation for (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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?

The canonical SMILES for (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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 is CO[C@@H]1C=C[C@@H]2C[C@H]3N[C@@]4(CC[C@H](CC#C[C@@H]5C[C@@]6(CN7C(=O)[C@]68[C@H](CO)CCC[C@H]8CSS[C@H](O)[C@]68C[C@@H](O)[C@](O)(CO)C[C@@]6(C)[C@H]6C[C@H]9C=CC[C@](O)([C@H]%10O[C@@H]%10[C@H](C)C(C)C)[C@@H]%10CC[C@](O)(C6=CC8=O)[C@]9%10CCc6cc(O)cc7c6)[C@H](O)[C@@H]53)C4)[C@@H]2C1.

What is the InChIKey of (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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?

The InChIKey is SIRMZMZIAXMILM-OJPOXMGJSA-N. The full InChI is InChI=1S/C71H96N2O13S2/c1-38(2)39(3)58-60(86-58)69(83)19-8-13-44-26-51-52-29-55(77)68(32-56(78)66(82,37-75)35-63(51,68)4)62(81)88-87-34-46-12-7-11-45(33-74)71(46)61(80)73(47-23-41(24-48(76)27-47)17-21-67(44)54(69)18-22-70(52,67)84)36-64(71)31-43-10-6-9-40-16-20-65(30-40)50-28-49(85-5)15-14-42(50)25-53(72-65)57(43)59(64)79/h8,13-15,23-24,27,29,38-40,42-46,49-51,53-54,56-60,62,72,74-76,78-79,81-84H,7,9,11-12,16-22,25-26,28,30-37H2,1-5H3/t39-,40+,42-,43-,44-,45+,46+,49-,50-,51+,53-,54-,56-,57+,58-,59-,60+,62+,63+,64-,65-,66-,67-,68-,69-,70+,71-/m1/s1.

What are the key properties of (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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?

(1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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 has a molecular weight of 1249.68 g/mol, XLogP of 7.17, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1'S,2'S,4S,6'S,8S,10R,10'R,11S,11'S,12S,13R,15S,18S,20R,22'R,23'R,26'S,27'R,31'R,33'R,34'R,36'R,37'R)-2',11,17',23',27',36',37'-heptahydroxy-10',36'-bis(hydroxymethyl)-18-methoxy-34'-methyl-27'-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]spiro[21-azapentacyclo[11.7.1.11,4.08,12.015,20]docos-16-en-6-yne-10,12'-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 is sourced from PubChem (CID 163099357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).