ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene

C34H42N2O — CID 54140649

IUPACethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene
SMILESCC.CC.Cc1ccc2c3c1O[C@H]1c4c(c5ccc6ccccc6c5n4C)C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C30H30N2O.2C2H6/c1-17-9-10-19-15-23-29(2)16-22-21-12-11-18-7-5-6-8-20(18)25(21)32(4)26(22)28-30(29,13-14-31(23)3)24(19)27(17)33-28;2*1-2/h5-12,23,28H,13-16H2,1-4H3;2*1-2H3/t23-,28+,29+,30+;;/m1../s1
InChIKeyOAWCVHNPJDBQCP-QCDPEOOUSA-N
MW494.72 g/mol
LogP7.89
Rot. Bonds

About ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene

ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene (PubChem CID 54140649) has the molecular formula C34H42N2O and a molecular weight of 494.72 g/mol. Its IUPAC name is ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene.

Molecular Properties

Compound Nameethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene
PubChem CID54140649
Molecular FormulaC34H42N2O
Molecular Weight494.72 g/mol
Exact Mass494.33
IUPAC Nameethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene
SMILESCC.CC.Cc1ccc2c3c1O[C@H]1c4c(c5ccc6ccccc6c5n4C)C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C30H30N2O.2C2H6/c1-17-9-10-19-15-23-29(2)16-22-21-12-11-18-7-5-6-8-20(18)25(21)32(4)26(22)28-30(29,13-14-31(23)3)24(19)27(17)33-28;2*1-2/h5-12,23,28H,13-16H2,1-4H3;2*1-2H3/t23-,28+,29+,30+;;/m1../s1
InChIKeyOAWCVHNPJDBQCP-QCDPEOOUSA-N
XLogP7.89
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene with MolForge

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Related Compounds

ethane;(1S,2R,18R,26R)-2,5,21,27-tetramethyl-19-oxa-16,27-diazaoctacyclo[18.9.1.01,18.02,26.04,17.06,15.08,13.024,30]triaconta-4,6,8,10,12,14,16,20,22,24(30)-decaene
CID 91271764
ethane;(1S,2R,19R,27R)-2,5,22,28-tetramethyl-20-oxa-17,28-diazanonacyclo[19.9.1.18,11.01,19.02,27.04,18.06,16.025,31.015,32]dotriaconta-4(18),5,7,11(32),12,14,16,21,23,25(31)-decaene
CID 91599091
ethane;(1S,2R,14R,22R)-N,N,2,17,23-pentamethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-amine;(1S,2R,14R,22R)-N,2,17,23-tetramethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-5-amine
CID 158822215
methyl (1S,2R,22S)-5-amino-2,17,23-trimethyl-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaene-7-carboxylate
CID 59930099
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
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(1S,2S)-11-benzyl-22-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130467441
(4S,4aR,12bR)-3,9-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 126501245
(4R,4aR,7aS,12bS)-9-methoxy-3,4a-dimethyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58480338
(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2-methoxy-11-methyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 15977040
(1S,2S,13R,21R)-2-methoxy-11-methyl-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-16-ol
CID 11584556
[(14R,19S)-5,11,19-trimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-yl]methanol
CID 118924503
(1S,5R,13S,19R)-8-methyl-6,18-dioxa-16-azahexacyclo[9.7.2.01,13.05,13.07,12.016,19]icosa-7,9,11-trien-4-one
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Frequently Asked Questions

What is the IUPAC name of ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene?
The IUPAC name of ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene (CID 54140649) is ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene.
What is the SMILES notation for ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene?
The canonical SMILES for ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene is CC.CC.Cc1ccc2c3c1O[C@H]1c4c(c5ccc6ccccc6c5n4C)C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene?
The InChIKey is OAWCVHNPJDBQCP-QCDPEOOUSA-N. The full InChI is InChI=1S/C30H30N2O.2C2H6/c1-17-9-10-19-15-23-29(2)16-22-21-12-11-18-7-5-6-8-20(18)25(21)32(4)26(22)28-30(29,13-14-31(23)3)24(19)27(17)33-28;2*1-2/h5-12,23,28H,13-16H2,1-4H3;2*1-2H3/t23-,28+,29+,30+;;/m1../s1.
What are the key properties of ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene?
ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene has a molecular weight of 494.72 g/mol, XLogP of 7.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S,2R,17R,25R)-2,15,20,26-tetramethyl-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaene is sourced from PubChem (CID 54140649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).