(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione

C47H47N2O11+ — CID 162805442

IUPAC(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
SMILESCOc1cc2c3c(O)c(c(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@@H]1[C@@H](O)[C@@H](O2)O[C@H](COCC2=C3[CH+]C(CCCO)=CC=C3N=C2)[C@H]1O
InChIInChI=1S/C47H46N2O11/c1-56-31-18-29-19-34(27-8-2-3-9-27)41-37(51)23-49-22-35-28(10-4-12-32(35)46(49)55)11-6-16-58-45-42(52)39(60-47(44(45)54)59-38(20-31)40(29)43(41)53)25-57-24-30-21-48-36-14-13-26(7-5-15-50)17-33(30)36/h4,10,12-14,17-21,27,39,42,44-45,47,50,52,54H,2-3,5,7-9,11,15,22-25H2,1H3/p+1/t39-,42-,44-,45+,47+/m1/s1
InChIKeyGXZKNQRTQVKLAB-IVVRIHRCSA-O
MW815.90 g/mol
LogP4.98
Rot. Bonds9

About (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione

(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione (PubChem CID 162805442) has the molecular formula C47H47N2O11+ and a molecular weight of 815.90 g/mol. Its IUPAC name is (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione.

Molecular Properties

Compound Name(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
PubChem CID162805442
Molecular FormulaC47H47N2O11+
Molecular Weight815.90 g/mol
Exact Mass815.32
IUPAC Name(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione
SMILESCOc1cc2c3c(O)c(c(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@@H]1[C@@H](O)[C@@H](O2)O[C@H](COCC2=C3[CH+]C(CCCO)=CC=C3N=C2)[C@H]1O
InChIInChI=1S/C47H46N2O11/c1-56-31-18-29-19-34(27-8-2-3-9-27)41-37(51)23-49-22-35-28(10-4-12-32(35)46(49)55)11-6-16-58-45-42(52)39(60-47(44(45)54)59-38(20-31)40(29)43(41)53)25-57-24-30-21-48-36-14-13-26(7-5-15-50)17-33(30)36/h4,10,12-14,17-21,27,39,42,44-45,47,50,52,54H,2-3,5,7-9,11,15,22-25H2,1H3/p+1/t39-,42-,44-,45+,47+/m1/s1
InChIKeyGXZKNQRTQVKLAB-IVVRIHRCSA-O
XLogP4.98
TPSA176.81 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.90
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
The IUPAC name of (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione (CID 162805442) is (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione.
What is the SMILES notation for (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
The canonical SMILES for (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione is COc1cc2c3c(O)c(c(C4CCCC4)cc3c1)C(=O)CN1Cc3c(cccc3C1=O)CC#CO[C@@H]1[C@@H](O)[C@@H](O2)O[C@H](COCC2=C3[CH+]C(CCCO)=CC=C3N=C2)[C@H]1O.
What is the InChIKey of (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
The InChIKey is GXZKNQRTQVKLAB-IVVRIHRCSA-O. The full InChI is InChI=1S/C47H46N2O11/c1-56-31-18-29-19-34(27-8-2-3-9-27)41-37(51)23-49-22-35-28(10-4-12-32(35)46(49)55)11-6-16-58-45-42(52)39(60-47(44(45)54)59-38(20-31)40(29)43(41)53)25-57-24-30-21-48-36-14-13-26(7-5-15-50)17-33(30)36/h4,10,12-14,17-21,27,39,42,44-45,47,50,52,54H,2-3,5,7-9,11,15,22-25H2,1H3/p+1/t39-,42-,44-,45+,47+/m1/s1.
What are the key properties of (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione?
(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione has a molecular weight of 815.90 g/mol, XLogP of 4.98, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-[[5-(3-hydroxypropyl)-4H-indol-4-ylium-3-yl]methoxymethyl]-27-methoxy-2,4,8-trioxa-19-azahexacyclo[20.6.2.13,7.116,19.012,17.025,29]dotriaconta-1(29),12(17),13,15,22(30),23,25,27-octaen-9-yne-21,31-dione is sourced from PubChem (CID 162805442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).