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

C54H72N6O7 — CID 162797329

IUPAC17-[(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
SMILESCCNC1CC2C=CCC3CCCCC(C)(Cc4ccc(N)nc4)Cc4cccc5c4C(=O)C4(OC4(CC(CO)=C(C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC(CCCO)C1CC23
InChIInChI=1S/C54H72N6O7/c1-5-57-44-26-38-13-8-12-37-11-6-7-22-52(3,28-36-19-20-46(55)59-31-36)29-39-14-9-15-41-48(39)50(64)54(51(65)66-45(16-10-24-61)43(44)27-42(37)38)53(67-54,49(41)63)30-40(32-62)34(2)17-18-35-21-23-58-47(25-35)60-33-56-4/h8-9,13-15,19-21,23,25,31,37-38,42-45,56-57,61-62H,5-7,10-12,16-18,22,24,26-30,32-33H2,1-4H3,(H2,55,59)(H,58,60)
InChIKeyVQQJDVHIGUETAZ-UHFFFAOYSA-N
MW917.20 g/mol
LogP7.11
Rot. Bonds16

About 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

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 (PubChem CID 162797329) has the molecular formula C54H72N6O7 and a molecular weight of 917.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-[(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
PubChem CID162797329
Molecular FormulaC54H72N6O7
Molecular Weight917.20 g/mol
Exact Mass916.55
IUPAC Name17-[(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
SMILESCCNC1CC2C=CCC3CCCCC(C)(Cc4ccc(N)nc4)Cc4cccc5c4C(=O)C4(OC4(CC(CO)=C(C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC(CCCO)C1CC23
InChIInChI=1S/C54H72N6O7/c1-5-57-44-26-38-13-8-12-37-11-6-7-22-52(3,28-36-19-20-46(55)59-31-36)29-39-14-9-15-41-48(39)50(64)54(51(65)66-45(16-10-24-61)43(44)27-42(37)38)53(67-54,49(41)63)30-40(32-62)34(2)17-18-35-21-23-58-47(25-35)60-33-56-4/h8-9,13-15,19-21,23,25,31,37-38,42-45,56-57,61-62H,5-7,10-12,16-18,22,24,26-30,32-33H2,1-4H3,(H2,55,59)(H,58,60)
InChIKeyVQQJDVHIGUETAZ-UHFFFAOYSA-N
XLogP7.11
TPSA201.32 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.20
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1S,5S,7R,8S,12S,17S,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-9,19(28),20,22-tetraene-2,24,27-trione
CID 163047488
(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-[3-(ethylamino)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl]-4-hydroxybutyl] 3-[3-(6-amino-3-pyridinyl)-2,2-dimethylpropyl]-7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162943084
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
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
[(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
methyl (1aS,7aR)-7a-[(Z)-2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162809271
[3-(ethylamino)-1,2,3,7,8,8a-hexahydronaphthalen-2-yl]methyl 7a-[2-(hydroxymethyl)-3-methyl-5-[2-(methylaminomethylamino)-4-pyridinyl]pent-2-enyl]-2,7-dioxonaphtho[2,3-b]oxirene-1a-carboxylate
CID 162797097
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
(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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC1CC2C=CCC3CCCCC(C)(Cc4ccc(N)nc4)Cc4cccc5c4C(=O)C4(OC4(CC(CO)=C(C)CCc4ccnc(NCNC)c4)C5=O)C(=O)OC(CCCO)C1CC23.
What is the InChIKey of 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?
The InChIKey is VQQJDVHIGUETAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N6O7/c1-5-57-44-26-38-13-8-12-37-11-6-7-22-52(3,28-36-19-20-46(55)59-31-36)29-39-14-9-15-41-48(39)50(64)54(51(65)66-45(16-10-24-61)43(44)27-42(37)38)53(67-54,49(41)63)30-40(32-62)34(2)17-18-35-21-23-58-47(25-35)60-33-56-4/h8-9,13-15,19-21,23,25,31,37-38,42-45,56-57,61-62H,5-7,10-12,16-18,22,24,26-30,32-33H2,1-4H3,(H2,55,59)(H,58,60).
What are the key properties of 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?
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 has a molecular weight of 917.20 g/mol, XLogP of 7.11, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162797329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).