(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione

C46H41N2O10+ — CID 163032017

IUPAC(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione
SMILESCOc1cc2c3c(O)c(c4c(c3c1)C=C[C@H]1CCC[C@@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@@H]1[C@@H](O)[C@@H](O2)O[C@H](COCC2=C3[CH+]C=CC=C3N=C2)[C@H]1O
InChIInChI=1S/C46H40N2O10/c1-54-27-17-32-30-15-14-25-8-4-11-29(25)38(30)40-35(49)21-48-20-33-24(7-5-12-31(33)45(48)53)9-6-16-56-44-41(50)37(23-55-22-26-19-47-34-13-3-2-10-28(26)34)58-46(43(44)52)57-36(18-27)39(32)42(40)51/h2-3,5,7,10,12-15,17-19,25,29,37,41,43-44,46,50,52H,4,8-9,11,20-23H2,1H3/p+1/t25-,29-,37-,41-,43-,44+,46+/m1/s1
InChIKeyDWQVJKOIJKBIFV-DJWNEWFJSA-O
MW781.84 g/mol
LogP5.09
Rot. Bonds5

About (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione

(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione (PubChem CID 163032017) has the molecular formula C46H41N2O10+ and a molecular weight of 781.84 g/mol. Its IUPAC name is (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione.

Molecular Properties

Compound Name(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione
PubChem CID163032017
Molecular FormulaC46H41N2O10+
Molecular Weight781.84 g/mol
Exact Mass781.28
IUPAC Name(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione
SMILESCOc1cc2c3c(O)c(c4c(c3c1)C=C[C@H]1CCC[C@@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@@H]1[C@@H](O)[C@@H](O2)O[C@H](COCC2=C3[CH+]C=CC=C3N=C2)[C@H]1O
InChIInChI=1S/C46H40N2O10/c1-54-27-17-32-30-15-14-25-8-4-11-29(25)38(30)40-35(49)21-48-20-33-24(7-5-12-31(33)45(48)53)9-6-16-56-44-41(50)37(23-55-22-26-19-47-34-13-3-2-10-28(26)34)58-46(43(44)52)57-36(18-27)39(32)42(40)51/h2-3,5,7,10,12-15,17-19,25,29,37,41,43-44,46,50,52H,4,8-9,11,20-23H2,1H3/p+1/t25-,29-,37-,41-,43-,44+,46+/m1/s1
InChIKeyDWQVJKOIJKBIFV-DJWNEWFJSA-O
XLogP5.09
TPSA156.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.84
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione?
The IUPAC name of (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione (CID 163032017) is (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione.
What is the SMILES notation for (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione?
The canonical SMILES for (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione is COc1cc2c3c(O)c(c4c(c3c1)C=C[C@H]1CCC[C@@H]41)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@@H]1[C@@H](O)[C@@H](O2)O[C@H](COCC2=C3[CH+]C=CC=C3N=C2)[C@H]1O.
What is the InChIKey of (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione?
The InChIKey is DWQVJKOIJKBIFV-DJWNEWFJSA-O. The full InChI is InChI=1S/C46H40N2O10/c1-54-27-17-32-30-15-14-25-8-4-11-29(25)38(30)40-35(49)21-48-20-33-24(7-5-12-31(33)45(48)53)9-6-16-56-44-41(50)37(23-55-22-26-19-47-34-13-3-2-10-28(26)34)58-46(43(44)52)57-36(18-27)39(32)42(40)51/h2-3,5,7,10,12-15,17-19,25,29,37,41,43-44,46,50,52H,4,8-9,11,20-23H2,1H3/p+1/t25-,29-,37-,41-,43-,44+,46+/m1/s1.
What are the key properties of (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione?
(3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione has a molecular weight of 781.84 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S,24R,28R,39R)-6,37,39-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-34-methoxy-2,4,8-trioxa-19-azaoctacyclo[20.13.2.13,7.116,19.012,17.023,31.024,28.032,36]nonatriaconta-1(35),12(17),13,15,22,29,31,33,36-nonaen-9-yne-21,38-dione is sourced from PubChem (CID 163032017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).