(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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

C44H41N2O10+ — CID 162885975

IUPAC(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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=CC=C3N=C2)[C@H]1O
InChIInChI=1S/C44H40N2O10/c1-52-28-16-26-17-31(24-8-2-3-9-24)38-34(47)21-46-20-32-25(10-6-13-30(32)43(46)51)11-7-15-54-42-39(48)36(23-53-22-27-19-45-33-14-5-4-12-29(27)33)56-44(41(42)50)55-35(18-28)37(26)40(38)49/h4-6,10,12-14,16-19,24,36,39,41-42,44,48,50H,2-3,8-9,11,20-23H2,1H3/p+1/t36-,39-,41-,42+,44+/m1/s1
InChIKeySVUWIEGFMLWZHF-OPBRZCEZSA-O
MW757.82 g/mol
LogP4.83
Rot. Bonds6

About (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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 162885975) has the molecular formula C44H41N2O10+ and a molecular weight of 757.82 g/mol. Its IUPAC name is (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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 CID162885975
Molecular FormulaC44H41N2O10+
Molecular Weight757.82 g/mol
Exact Mass757.28
IUPAC Name(3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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=CC=C3N=C2)[C@H]1O
InChIInChI=1S/C44H40N2O10/c1-52-28-16-26-17-31(24-8-2-3-9-24)38-34(47)21-46-20-32-25(10-6-13-30(32)43(46)51)11-7-15-54-42-39(48)36(23-53-22-27-19-45-33-14-5-4-12-29(27)33)56-44(41(42)50)55-35(18-28)37(26)40(38)49/h4-6,10,12-14,16-19,24,36,39,41-42,44,48,50H,2-3,8-9,11,20-23H2,1H3/p+1/t36-,39-,41-,42+,44+/m1/s1
InChIKeySVUWIEGFMLWZHF-OPBRZCEZSA-O
XLogP4.83
TPSA156.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.82
LogP ≤ 54.83
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,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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 162885975) is (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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=CC=C3N=C2)[C@H]1O.
What is the InChIKey of (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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 SVUWIEGFMLWZHF-OPBRZCEZSA-O. The full InChI is InChI=1S/C44H40N2O10/c1-52-28-16-26-17-31(24-8-2-3-9-24)38-34(47)21-46-20-32-25(10-6-13-30(32)43(46)51)11-7-15-54-42-39(48)36(23-53-22-27-19-45-33-14-5-4-12-29(27)33)56-44(41(42)50)55-35(18-28)37(26)40(38)49/h4-6,10,12-14,16-19,24,36,39,41-42,44,48,50H,2-3,8-9,11,20-23H2,1H3/p+1/t36-,39-,41-,42+,44+/m1/s1.
What are the key properties of (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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-(4H-indol-4-ylium-3-ylmethoxymethyl)-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 757.82 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,6R,7S,32R)-23-cyclopentyl-6,30,32-trihydroxy-5-(4H-indol-4-ylium-3-ylmethoxymethyl)-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 162885975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).