(1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol

C30H40N4O2 — CID 172556875

IUPAC(1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol
SMILESCC[C@@]12CCCC(C)c3ccc4c(c3)[C@@H](NCc3ccc5c(c3)[C@@H](CCO5)N(CC1)C(N)=N2)[C@H](O)C4
InChIInChI=1S/C30H40N4O2/c1-3-30-11-4-5-19(2)21-7-8-22-17-26(35)28(23(22)16-21)32-18-20-6-9-27-24(15-20)25(10-14-36-27)34(13-12-30)29(31)33-30/h6-9,15-16,19,25-26,28,32,35H,3-5,10-14,17-18H2,1-2H3,(H2,31,33)/t19?,25-,26-,28-,30-/m1/s1
InChIKeyHNTCLRYPQGJHGJ-LINULNDLSA-N
MW488.68 g/mol
LogP4.71
Rot. Bonds1

About (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol

(1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol (PubChem CID 172556875) has the molecular formula C30H40N4O2 and a molecular weight of 488.68 g/mol. Its IUPAC name is (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol.

Molecular Properties

Compound Name(1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol
PubChem CID172556875
Molecular FormulaC30H40N4O2
Molecular Weight488.68 g/mol
Exact Mass488.32
IUPAC Name(1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol
SMILESCC[C@@]12CCCC(C)c3ccc4c(c3)[C@@H](NCc3ccc5c(c3)[C@@H](CCO5)N(CC1)C(N)=N2)[C@H](O)C4
InChIInChI=1S/C30H40N4O2/c1-3-30-11-4-5-19(2)21-7-8-22-17-26(35)28(23(22)16-21)32-18-20-6-9-27-24(15-20)25(10-14-36-27)34(13-12-30)29(31)33-30/h6-9,15-16,19,25-26,28,32,35H,3-5,10-14,17-18H2,1-2H3,(H2,31,33)/t19?,25-,26-,28-,30-/m1/s1
InChIKeyHNTCLRYPQGJHGJ-LINULNDLSA-N
XLogP4.71
TPSA83.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.68
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol with MolForge

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Related Compounds

(1R,5R,9Z,16R,17R)-3-amino-5-ethyl-16-hydroxy-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,9,11,13,20(28),21,23(27),29-octaene-19,32-dione
CID 168919332
3-amino-5-ethyl-16-hydroxy-26-(methoxymethyl)-24-oxa-2,4,18-triazahexacyclo[18.6.2.22,5.211,14.013,17.023,27]dotriaconta-3,11,13,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919253
(1R,5R,14S,16S)-3-amino-5,14-diethyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaene-18,31-dione
CID 168919058
(1R,5R,17S)-3-amino-5-ethyl-8-hydroxy-15,15-dimethyl-7-prop-1-en-2-yl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-19,32-dione
CID 168919045
(1R,5R,17S)-3-amino-5-ethyl-15,15-dimethyl-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,10,12,20(28),21,23(27),29-heptaene-9,19,32-trione
CID 168919138
(6R)-8-amino-6-ethyl-18,18-dimethyl-19-oxa-7,9,15-triazatetracyclo[14.6.2.26,9.020,24]hexacosa-1(23),7,20(24),21-tetraene-14,25-dione
CID 176564736
(1R,9R,13R,16E,23R)-11-amino-9,13-diethyl-23-hydroxy-2,10,12-triazapentacyclo[16.5.2.210,13.14,8.021,24]octacosa-4,6,8(28),11,16,18(25),19,21(24)-octaene-3,27-dione
CID 176564768
(1R,5R,8Z,16R,17S)-3-amino-5-ethyl-16-(methoxymethyl)-14,24-dioxa-2,4,18-triazahexacyclo[18.6.2.22,5.210,13.012,17.023,27]dotriaconta-3,8,10,12,20(28),21,23(27),29-octaene-19,32-dione
CID 168919010
(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-2-ethyl-N-[(1R,2R)-2-hydroxy-6-methyl-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-2H-chromene-6-carboxamide
CID 170377784
2-amino-3-[(4R)-6-[[(2,2-dimethyl-3H-1-benzofuran-3-yl)amino]-hydroxymethyl]-3,4-dihydro-2H-chromen-4-yl]-6,6-diethyl-5H-pyrimidin-4-one
CID 170378606
[1-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680441
ethyl (3S)-3-[[(4R)-4-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3,4-dihydro-2H-chromene-6-carbonyl]amino]-2-methyl-3H-1-benzofuran-2-carboxylate
CID 163222320

Frequently Asked Questions

What is the IUPAC name of (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol?
The IUPAC name of (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol (CID 172556875) is (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol.
What is the SMILES notation for (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol?
The canonical SMILES for (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol is CC[C@@]12CCCC(C)c3ccc4c(c3)[C@@H](NCc3ccc5c(c3)[C@@H](CCO5)N(CC1)C(N)=N2)[C@H](O)C4.
What is the InChIKey of (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol?
The InChIKey is HNTCLRYPQGJHGJ-LINULNDLSA-N. The full InChI is InChI=1S/C30H40N4O2/c1-3-30-11-4-5-19(2)21-7-8-22-17-26(35)28(23(22)16-21)32-18-20-6-9-27-24(15-20)25(10-14-36-27)34(13-12-30)29(31)33-30/h6-9,15-16,19,25-26,28,32,35H,3-5,10-14,17-18H2,1-2H3,(H2,31,33)/t19?,25-,26-,28-,30-/m1/s1.
What are the key properties of (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol?
(1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol has a molecular weight of 488.68 g/mol, XLogP of 4.71, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,15R,16R)-3-amino-5-ethyl-9-methyl-23-oxa-2,4,17-triazahexacyclo[17.6.2.22,5.210,13.012,16.022,26]hentriaconta-3,10,12,19(27),20,22(26),28-heptaen-15-ol is sourced from PubChem (CID 172556875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).