[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate

C65H79N9O9 — CID 163149075

IUPAC[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@H]2[C@H]3Cc4ccc(O)c(c4)O[C@@H]4CCC[C@@]5(N/C(=N/CCCC6=CCNC(N)=C6)N[C@@H]6n7cc8[nH]ccc8c7CC[C@]65[C@@H](O)NC5CCCCC5)[C@H]4C#C[C@@H]3CC[C@H]21
InChIInChI=1S/C65H79N9O9/c1-38(75)81-55-35-54(43-33-52(77)59(78)57(34-43)80-29-22-40-9-6-25-67-36-40)83-60-46(55)16-14-42-15-17-48-53(82-56-31-41(30-47(42)60)13-18-51(56)76)12-5-23-65(48)64(62(79)71-44-10-3-2-4-11-44)24-19-50-45-21-28-68-49(45)37-74(50)61(64)72-63(73-65)70-26-7-8-39-20-27-69-58(66)32-39/h6,9,13,18,20-21,25,28,31-34,36-37,42,44,46-48,53-55,60-62,68-69,71,76-79H,2-5,7-8,10-12,14,16,19,22-24,26-27,29-30,35,66H2,1H3,(H2,70,72,73)/t42-,46-,47-,48-,53+,54-,55-,60+,61+,62+,64+,65+/m0/s1
InChIKeyMRJNASKQTHADNV-XBOKLOJSSA-N
MW1130.40 g/mol
LogP8.08
Rot. Bonds13

About [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate

[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate (PubChem CID 163149075) has the molecular formula C65H79N9O9 and a molecular weight of 1130.40 g/mol. Its IUPAC name is [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate.

Molecular Properties

Compound Name[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
PubChem CID163149075
Molecular FormulaC65H79N9O9
Molecular Weight1130.40 g/mol
Exact Mass1129.60
IUPAC Name[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@H]2[C@H]3Cc4ccc(O)c(c4)O[C@@H]4CCC[C@@]5(N/C(=N/CCCC6=CCNC(N)=C6)N[C@@H]6n7cc8[nH]ccc8c7CC[C@]65[C@@H](O)NC5CCCCC5)[C@H]4C#C[C@@H]3CC[C@H]21
InChIInChI=1S/C65H79N9O9/c1-38(75)81-55-35-54(43-33-52(77)59(78)57(34-43)80-29-22-40-9-6-25-67-36-40)83-60-46(55)16-14-42-15-17-48-53(82-56-31-41(30-47(42)60)13-18-51(56)76)12-5-23-65(48)64(62(79)71-44-10-3-2-4-11-44)24-19-50-45-21-28-68-49(45)37-74(50)61(64)72-63(73-65)70-26-7-8-39-20-27-69-58(66)32-39/h6,9,13,18,20-21,25,28,31-34,36-37,42,44,46-48,53-55,60-62,68-69,71,76-79H,2-5,7-8,10-12,14,16,19,22-24,26-27,29-30,35,66H2,1H3,(H2,70,72,73)/t42-,46-,47-,48-,53+,54-,55-,60+,61+,62+,64+,65+/m0/s1
InChIKeyMRJNASKQTHADNV-XBOKLOJSSA-N
XLogP8.08
TPSA255.02 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001130.40
LogP ≤ 58.08
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate with MolForge

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Related Compounds

[(3'S,4S,4'S,5R,6S,6'S,8'S,9'S,12'R,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-[(R)-hydroxy(methylamino)methyl]-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate
CID 163169607
[(3'R,4S,4'S,5R,6S,6'S,8'S,9'S,12'S,15'R,20'R)-2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxy-5-(methylaminomethyl)-6-(1H-pyrrolo[3,4-b]pyrrol-5-yl)spiro[1,3-diazinane-4,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yne]-8'-yl] acetate
CID 163134159
[(2S,4R,6S)-2-[2-[3-[(1'S,2S,6S,7S)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]spiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,3'-cyclohexane]-1'-yl]oxy-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163140658
[(1S,5R,10S,12R,13R,14R,18S,22S,23S,26S,29S,30S,32S,34R)-16-[[(1S,2R)-1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-2-hydroxycyclopentyl]methylimino]-32-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-12,39-dihydroxy-14-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-33,41-dioxa-11,15,17-triazaoctacyclo[20.12.7.136,40.01,26.05,10.013,18.018,23.029,34]dotetraconta-36(42),37,39-trien-3,24-diyn-30-yl] acetate
CID 163167443
[(3S,4R,6S,8R,9R,12R,15S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),10,22,24-tetraen-13-yn-8-yl] acetate
CID 162829931
[2-[3-[[1-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-8-hydroxy-2-bicyclo[3.2.1]octanyl]amino]-7,23-dihydroxy-5-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-25-oxa-2,4,8-triazahexacyclo[16.11.4.120,24.01,6.09,14.026,30]tetratriaconta-3,20(34),21,23-tetraen-15,31-diyn-18-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163120975
[2-[2-[3-[[2-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-5-[hydroxy(methylamino)methyl]-4-(1H-pyrrolo[3,4-b]pyrrol-5-yl)-1,3-diazaspiro[5.5]undecan-10-yl]oxy]-4-hydroxyphenyl]ethyl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163164296
[16-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-24-hydroxy-3-methylimino-17,26-dioxa-8,9-dithia-2,4-diazahexacyclo[25.3.1.121,25.01,7.010,19.013,18]dotriaconta-21(32),22,24-trien-14-yl] acetate
CID 163099665
[(3R,4R,6S,8S,9S,12S,16S,20S)-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-16-[(N'-methylcarbamimidoyl)amino]spiro[5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),22,24-triene-15,1'-cyclohexane]-8-yl] acetate
CID 162944091
[(2R,4R,6S)-2-[(3'S,4S,6S,8'S,12'S)-2-[3-(2-amino-4-pyridinyl)propylimino]-6-(4,5-dihydropyrrolo[3,4-b]pyrrol-5-ium-5-yl)-17'-hydroxyspiro[1,3-diazinane-4,7'-2-oxatricyclo[12.3.1.03,8]octadeca-1(17),14(18),15-trien-9-yne]-12'-yl]-6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]oxan-4-yl] acetate
CID 163119795
[6-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23-hydroxy-5,21-dioxa-13,14-dithiapentacyclo[20.3.1.116,20.03,12.04,9]heptacosa-1(26),10,22,24-tetraen-8-yl] acetate
CID 162836097
[(2S,4S,6R)-2-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-6-[(3S,7S,12R)-17-hydroxyspiro[2-oxa-9,10-dithiatricyclo[12.3.1.13,7]nonadeca-1(17),14(18),15-triene-8,1'-cyclohexane]-12-yl]oxan-4-yl] acetate
CID 162823793

Frequently Asked Questions

What is the IUPAC name of [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate?
The IUPAC name of [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate (CID 163149075) is [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate.
What is the SMILES notation for [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate?
The canonical SMILES for [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate is CC(=O)O[C@H]1C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O[C@H]2[C@H]3Cc4ccc(O)c(c4)O[C@@H]4CCC[C@@]5(N/C(=N/CCCC6=CCNC(N)=C6)N[C@@H]6n7cc8[nH]ccc8c7CC[C@]65[C@@H](O)NC5CCCCC5)[C@H]4C#C[C@@H]3CC[C@H]21.
What is the InChIKey of [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate?
The InChIKey is MRJNASKQTHADNV-XBOKLOJSSA-N. The full InChI is InChI=1S/C65H79N9O9/c1-38(75)81-55-35-54(43-33-52(77)59(78)57(34-43)80-29-22-40-9-6-25-67-36-40)83-60-46(55)16-14-42-15-17-48-53(82-56-31-41(30-47(42)60)13-18-51(56)76)12-5-23-65(48)64(62(79)71-44-10-3-2-4-11-44)24-19-50-45-21-28-68-49(45)37-74(50)61(64)72-63(73-65)70-26-7-8-39-20-27-69-58(66)32-39/h6,9,13,18,20-21,25,28,31-34,36-37,42,44,46-48,53-55,60-62,68-69,71,76-79H,2-5,7-8,10-12,14,16,19,22-24,26-27,29-30,35,66H2,1H3,(H2,70,72,73)/t42-,46-,47-,48-,53+,54-,55-,60+,61+,62+,64+,65+/m0/s1.
What are the key properties of [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate?
[(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate has a molecular weight of 1130.40 g/mol, XLogP of 8.08, 13 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3'S,4'S,6R,6'S,7R,8'S,9'S,12'R,15'R,20'R)-4-[3-(6-amino-1,2-dihydropyridin-4-yl)propylimino]-7-[(R)-(cyclohexylamino)-hydroxymethyl]-6'-[3,4-dihydroxy-5-(2-pyridin-3-ylethoxy)phenyl]-23'-hydroxyspiro[1,3,5,14-tetrazatetracyclo[8.6.0.02,7.011,15]hexadeca-10,12,15-triene-6,16'-5,21-dioxapentacyclo[20.3.1.03,12.04,9.015,20]hexacosa-1(26),22,24-trien-13-yne]-8'-yl] acetate is sourced from PubChem (CID 163149075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).