[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate

C50H56N4O7 — CID 163127014

IUPAC[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate
SMILESCNCC1Oc2c(O)cc3c(c2C=CC1NC1CCCC1)C1Oc2c(ccc4c2C2(CCC(CC5=C(C#CC3)NC(N)C=C5)C2)Cc2cc(O)cc(OC)c2-4)C1COC(C)=O
InChIInChI=1S/C50H56N4O7/c1-27(55)59-26-37-34-12-13-35-44-31(20-33(56)22-41(44)58-3)24-50-18-17-28(23-50)19-29-11-16-43(51)54-38(29)10-6-7-30-21-40(57)47-36(45(30)48(37)61-49(34)46(35)50)14-15-39(42(60-47)25-52-2)53-32-8-4-5-9-32/h11-16,20-22,28,32,37,39,42-43,48,52-54,56-57H,4-5,7-9,17-19,23-26,51H2,1-3H3
InChIKeyDRRPGLWVPFBPFH-UHFFFAOYSA-N
MW825.02 g/mol
LogP6.69
Rot. Bonds7

About [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate

[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate (PubChem CID 163127014) has the molecular formula C50H56N4O7 and a molecular weight of 825.02 g/mol. Its IUPAC name is [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate.

Molecular Properties

Compound Name[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate
PubChem CID163127014
Molecular FormulaC50H56N4O7
Molecular Weight825.02 g/mol
Exact Mass824.41
IUPAC Name[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate
SMILESCNCC1Oc2c(O)cc3c(c2C=CC1NC1CCCC1)C1Oc2c(ccc4c2C2(CCC(CC5=C(C#CC3)NC(N)C=C5)C2)Cc2cc(O)cc(OC)c2-4)C1COC(C)=O
InChIInChI=1S/C50H56N4O7/c1-27(55)59-26-37-34-12-13-35-44-31(20-33(56)22-41(44)58-3)24-50-18-17-28(23-50)19-29-11-16-43(51)54-38(29)10-6-7-30-21-40(57)47-36(45(30)48(37)61-49(34)46(35)50)14-15-39(42(60-47)25-52-2)53-32-8-4-5-9-32/h11-16,20-22,28,32,37,39,42-43,48,52-54,56-57H,4-5,7-9,17-19,23-26,51H2,1-3H3
InChIKeyDRRPGLWVPFBPFH-UHFFFAOYSA-N
XLogP6.69
TPSA156.56 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500825.02
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate?
The IUPAC name of [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate (CID 163127014) is [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate.
What is the SMILES notation for [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate?
The canonical SMILES for [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate is CNCC1Oc2c(O)cc3c(c2C=CC1NC1CCCC1)C1Oc2c(ccc4c2C2(CCC(CC5=C(C#CC3)NC(N)C=C5)C2)Cc2cc(O)cc(OC)c2-4)C1COC(C)=O.
What is the InChIKey of [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate?
The InChIKey is DRRPGLWVPFBPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N4O7/c1-27(55)59-26-37-34-12-13-35-44-31(20-33(56)22-41(44)58-3)24-50-18-17-28(23-50)19-29-11-16-43(51)54-38(29)10-6-7-30-21-40(57)47-36(45(30)48(37)61-49(34)46(35)50)14-15-39(42(60-47)25-52-2)53-32-8-4-5-9-32/h11-16,20-22,28,32,37,39,42-43,48,52-54,56-57H,4-5,7-9,17-19,23-26,51H2,1-3H3.
What are the key properties of [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate?
[9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate has a molecular weight of 825.02 g/mol, XLogP of 6.69, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-amino-21-(cyclopentylamino)-17,36-dihydroxy-34-methoxy-20-(methylaminomethyl)-19,27-dioxa-10-azanonacyclo[26.11.1.11,4.126,29.06,11.015,25.018,24.032,40.033,38]dotetraconta-6(11),7,15,17,22,24,28,30,32(40),33(38),34,36-dodecaen-12-yn-41-yl]methyl acetate is sourced from PubChem (CID 163127014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).