(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione

C65H64N2O12 — CID 162832666

IUPAC(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
SMILESCOc1c2c3c4c(O)c(c5c6c4c1CCC6=C[C@@H]1CCC[C@@H]51)C(=O)CN1Cc4c(cccc4C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO[C@@H](c4c[nH]c5cc6c(cc45)[C@@]4(CC6)C[C@@H]5C=C[C@H]6CCC[C@@H]5[C@@]6(O)C4)/C=C\2)O[C@H](O3)[C@@]1(O)CO
InChIInChI=1S/C65H64N2O12/c1-75-58-40-16-14-35-22-33-7-3-10-38(33)52-51(35)53(40)55-57(71)54(52)48(69)28-67-27-44-32(6-2-11-39(44)61(67)72)8-5-21-76-60-56(70)50-29-77-49(18-17-41(58)59(55)79-62(78-50)65(60,74)31-68)43-26-66-47-23-34-19-20-63(46(34)24-42(43)47)25-36-13-15-37-9-4-12-45(36)64(37,73)30-63/h2,6,11,13,15,17-18,22-24,26,33,36-38,45,49-50,56,60,62,66,68,70-71,73-74H,3-4,7-10,12,14,16,19-20,25,27-31H2,1H3/b18-17-/t33-,36-,37+,38+,45-,49+,50+,56+,60-,62+,63-,64+,65+/m0/s1
InChIKeyCURGYRPSOSKPRP-ROXIOKSQSA-N
MW1065.23 g/mol
LogP8.29
Rot. Bonds3

About (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione

(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione (PubChem CID 162832666) has the molecular formula C65H64N2O12 and a molecular weight of 1065.23 g/mol. Its IUPAC name is (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione.

Molecular Properties

Compound Name(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
PubChem CID162832666
Molecular FormulaC65H64N2O12
Molecular Weight1065.23 g/mol
Exact Mass1064.45
IUPAC Name(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione
SMILESCOc1c2c3c4c(O)c(c5c6c4c1CCC6=C[C@@H]1CCC[C@@H]51)C(=O)CN1Cc4c(cccc4C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO[C@@H](c4c[nH]c5cc6c(cc45)[C@@]4(CC6)C[C@@H]5C=C[C@H]6CCC[C@@H]5[C@@]6(O)C4)/C=C\2)O[C@H](O3)[C@@]1(O)CO
InChIInChI=1S/C65H64N2O12/c1-75-58-40-16-14-35-22-33-7-3-10-38(33)52-51(35)53(40)55-57(71)54(52)48(69)28-67-27-44-32(6-2-11-39(44)61(67)72)8-5-21-76-60-56(70)50-29-77-49(18-17-41(58)59(55)79-62(78-50)65(60,74)31-68)43-26-66-47-23-34-19-20-63(46(34)24-42(43)47)25-36-13-15-37-9-4-12-45(36)64(37,73)30-63/h2,6,11,13,15,17-18,22-24,26,33,36-38,45,49-50,56,60,62,66,68,70-71,73-74H,3-4,7-10,12,14,16,19-20,25,27-31H2,1H3/b18-17-/t33-,36-,37+,38+,45-,49+,50+,56+,60-,62+,63-,64+,65+/m0/s1
InChIKeyCURGYRPSOSKPRP-ROXIOKSQSA-N
XLogP8.29
TPSA200.47 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001065.23
LogP ≤ 58.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
The IUPAC name of (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione (CID 162832666) is (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione.
What is the SMILES notation for (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
The canonical SMILES for (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione is COc1c2c3c4c(O)c(c5c6c4c1CCC6=C[C@@H]1CCC[C@@H]51)C(=O)CN1Cc4c(cccc4C1=O)CC#CO[C@H]1[C@H](O)[C@@H](CO[C@@H](c4c[nH]c5cc6c(cc45)[C@@]4(CC6)C[C@@H]5C=C[C@H]6CCC[C@@H]5[C@@]6(O)C4)/C=C\2)O[C@H](O3)[C@@]1(O)CO.
What is the InChIKey of (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
The InChIKey is CURGYRPSOSKPRP-ROXIOKSQSA-N. The full InChI is InChI=1S/C65H64N2O12/c1-75-58-40-16-14-35-22-33-7-3-10-38(33)52-51(35)53(40)55-57(71)54(52)48(69)28-67-27-44-32(6-2-11-39(44)61(67)72)8-5-21-76-60-56(70)50-29-77-49(18-17-41(58)59(55)79-62(78-50)65(60,74)31-68)43-26-66-47-23-34-19-20-63(46(34)24-42(43)47)25-36-13-15-37-9-4-12-45(36)64(37,73)30-63/h2,6,11,13,15,17-18,22-24,26,33,36-38,45,49-50,56,60,62,66,68,70-71,73-74H,3-4,7-10,12,14,16,19-20,25,27-31H2,1H3/b18-17-/t33-,36-,37+,38+,45-,49+,50+,56+,60-,62+,63-,64+,65+/m0/s1.
What are the key properties of (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione?
(5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione has a molecular weight of 1065.23 g/mol, XLogP of 8.29, 3 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S,17E,19R,22R,24R,25R,26S,46R)-25,42,46-trihydroxy-25-(hydroxymethyl)-19-[(1'R,4'R,5S,8'R,9'S)-8'-hydroxyspiro[6,7-dihydro-1H-cyclopenta[f]indole-5,6'-tricyclo[6.4.0.04,9]dodec-2-ene]-3-yl]-15-methoxy-20,23,27,44-tetraoxa-38-azadecacyclo[22.18.2.122,26.135,38.02,14.03,11.04,41.05,9.016,43.031,36]hexatetraconta-1(43),2(14),3,10,15,17,31(36),32,34,41-decaen-28-yne-40,45-dione is sourced from PubChem (CID 162832666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).