6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione

C72H92N6O8 — CID 163140351

IUPAC6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione
SMILESCCNC12C=C3C=CCC4CCCCC5(C)CC6=CNC(N)C(=C6)C(c6cccc(O)c6)CC6C(C1)C(CC(O)C61CCCC1)C(OC(=O)C16OC1(CC(CO)=C(C)CCC1=CCNC7=C1CCC(NC)N7)C(=O)c1cccc(c1C6=O)C5)C2CC34
InChIInChI=1S/C72H92N6O8/c1-5-77-70-36-46-16-10-14-43-13-6-7-25-68(3)34-42-29-55(65(73)76-39-42)53(45-15-11-18-49(80)30-45)32-57-56(38-70)54(33-59(81)69(57)26-8-9-27-69)62(58(70)31-52(43)46)85-67(84)72-64(83)61-47(35-68)17-12-19-51(61)63(82)71(72,86-72)37-48(40-79)41(2)20-21-44-24-28-75-66-50(44)22-23-60(74-4)78-66/h10-12,15-19,24,29-30,36,39,43,52-54,56-60,62,65,74-81H,5-9,13-14,20-23,25-28,31-35,37-38,40,73H2,1-4H3
InChIKeyJOBXZNHCHIEDAF-UHFFFAOYSA-N
MW1169.56 g/mol
LogP9.80
Rot. Bonds10

About 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione

6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione (PubChem CID 163140351) has the molecular formula C72H92N6O8 and a molecular weight of 1169.56 g/mol. Its IUPAC name is 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione.

Molecular Properties

Compound Name6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione
PubChem CID163140351
Molecular FormulaC72H92N6O8
Molecular Weight1169.56 g/mol
Exact Mass1168.70
IUPAC Name6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione
SMILESCCNC12C=C3C=CCC4CCCCC5(C)CC6=CNC(N)C(=C6)C(c6cccc(O)c6)CC6C(C1)C(CC(O)C61CCCC1)C(OC(=O)C16OC1(CC(CO)=C(C)CCC1=CCNC7=C1CCC(NC)N7)C(=O)c1cccc(c1C6=O)C5)C2CC34
InChIInChI=1S/C72H92N6O8/c1-5-77-70-36-46-16-10-14-43-13-6-7-25-68(3)34-42-29-55(65(73)76-39-42)53(45-15-11-18-49(80)30-45)32-57-56(38-70)54(33-59(81)69(57)26-8-9-27-69)62(58(70)31-52(43)46)85-67(84)72-64(83)61-47(35-68)17-12-19-51(61)63(82)71(72,86-72)37-48(40-79)41(2)20-21-44-24-28-75-66-50(44)22-23-60(74-4)78-66/h10-12,15-19,24,29-30,36,39,43,52-54,56-60,62,65,74-81H,5-9,13-14,20-23,25-28,31-35,37-38,40,73H2,1-4H3
InChIKeyJOBXZNHCHIEDAF-UHFFFAOYSA-N
XLogP9.80
TPSA219.83 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.56
LogP ≤ 59.80
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione with MolForge

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Related Compounds

(1R,10S,11R,13S,15S,16R,18R,24R,25R,27R,28R,31S,33R)-18-(ethylamino)-13-hydroxy-33-[(Z)-2-(hydroxymethyl)-3-methyl-5-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-1-methyl-29,32-dioxa-5,7-diazaundecacyclo[22.16.4.33,10.231,35.011,16.015,28.018,27.020,25.031,33.06,48.039,45]nonatetraconta-3,19,21,35,37,39(45),48-heptaene-30,34,46-trione
CID 163179137
(1S,4R,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-4-(3-hydroxypropyl)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[(7R)-7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,15,23(32),24,26-hexaene-2,28,31-trione
CID 163130915
(1S,5R,7R,12R,17R,25R,30R)-30-(ethylamino)-25-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaene-2,24,27-trione
CID 163010551
1-[5-[17-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-30-(ethylamino)-4-(3-hydroxypropyl)-17-methyl-2,24,27-trioxo-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-8(29),9,19(28),20,22-pentaen-25-yl]-3-methyl-1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]pent-3-enyl]-2-methylguanidine
CID 163181743
17-[(6-amino-3-pyridinyl)methyl]-30-(ethylamino)-25-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-4-(3-hydroxypropyl)-17-methyl-3,26-dioxahexacyclo[17.7.2.25,8.01,25.07,12.023,28]triaconta-9,19(28),20,22-tetraene-2,24,27-trione
CID 162797329
(1S,5S,6S,12S,13R,14R,17R,21S,29R)-21-[(2-amino-1,2-dihydropyridin-5-yl)methyl]-6-(ethylamino)-21-methyl-29-[(E)-3-methyl-4-[(4S)-4-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]-2-methylimino-1,3-diazepan-4-yl]but-2-enyl]-3,30-dioxaheptacyclo[21.7.2.01,29.05,14.08,13.012,17.027,32]dotriaconta-7,9,23(32),24,26-pentaene-2,28,31-trione
CID 163123956
[(2R,3R,8aS)-3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163140964
[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-4-[1-[6-(methylaminomethylamino)-1,2-dihydropyridin-4-yl]cyclohexyl]but-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163117682
[(2S,3S,4aR,8aS)-3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]methyl (1aS,7aR)-7a-[(Z)-5-(2-amino-4-pyridinyl)-2-(hydroxymethyl)-3-methylpent-2-enyl]-3-(2-methylpropyl)-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162793711
2-hydroxyethyl (1aS,7aR)-7a-[(Z)-4-[1-(6-amino-1,2-dihydropyridin-4-yl)cyclohexyl]-2-(hydroxymethyl)-3-methylbut-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 163170185
[39-amino-19-(ethylamino)-9,31-dihydroxy-5,34-bis(hydroxymethyl)-13-methyl-7-oxospiro[4,12-dioxa-18,38-diazanonacyclo[23.9.6.210,13.02,11.03,8.014,24.016,21.028,33.035,40]dotetraconta-2(11),3(8),5,9,16,20,28(33),29,31,35,39-undecaene-26,1'-cyclopentane]-41-yl] 2-[3-[3-(1,4-dihydroxybutyl)phenyl]-1-hydroxycyclopentyl]but-2-enoate
CID 163141117
2-hydroxyethyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162791927

Frequently Asked Questions

What is the IUPAC name of 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione?
The IUPAC name of 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione (CID 163140351) is 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione.
What is the SMILES notation for 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione?
The canonical SMILES for 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione is CCNC12C=C3C=CCC4CCCCC5(C)CC6=CNC(N)C(=C6)C(c6cccc(O)c6)CC6C(C1)C(CC(O)C61CCCC1)C(OC(=O)C16OC1(CC(CO)=C(C)CCC1=CCNC7=C1CCC(NC)N7)C(=O)c1cccc(c1C6=O)C5)C2CC34.
What is the InChIKey of 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione?
The InChIKey is JOBXZNHCHIEDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92N6O8/c1-5-77-70-36-46-16-10-14-43-13-6-7-25-68(3)34-42-29-55(65(73)76-39-42)53(45-15-11-18-49(80)30-45)32-57-56(38-70)54(33-59(81)69(57)26-8-9-27-69)62(58(70)31-52(43)46)85-67(84)72-64(83)61-47(35-68)17-12-19-51(61)63(82)71(72,86-72)37-48(40-79)41(2)20-21-44-24-28-75-66-50(44)22-23-60(74-4)78-66/h10-12,15-19,24,29-30,36,39,43,52-54,56-60,62,65,74-81H,5-9,13-14,20-23,25-28,31-35,37-38,40,73H2,1-4H3.
What are the key properties of 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione?
6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione has a molecular weight of 1169.56 g/mol, XLogP of 9.80, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-17-(ethylamino)-12-hydroxy-32-[2-(hydroxymethyl)-3-methyl-5-[7-(methylamino)-1,2,5,6,7,8-hexahydro-1,8-naphthyridin-4-yl]pent-2-enyl]-8-(3-hydroxyphenyl)-1-methylspiro[28,31-dioxa-5-azadecacyclo[21.16.4.230,34.13,7.010,15.014,27.017,26.019,24.030,32.038,44]hexatetraconta-3,7(46),18,20,34,36,38(44)-heptaene-11,1'-cyclopentane]-29,33,45-trione is sourced from PubChem (CID 163140351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).