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

C37H44N2O — CID 91599091

IUPACethane;(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
SMILESCC.CC.Cc1ccc2c3c1O[C@H]1c4nc5c(cc6c7c(cccc75)CC6)c(C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C33H32N2O.2C2H6/c1-17-8-9-21-15-25-32(3)16-24-18(2)23-14-20-11-10-19-6-5-7-22(26(19)20)28(23)34-29(24)31-33(32,12-13-35(25)4)27(21)30(17)36-31;2*1-2/h5-9,14,25,31H,10-13,15-16H2,1-4H3;2*1-2H3/t25-,31+,32+,33+;;/m1../s1
InChIKeyIRTFGQRTNPHFJY-DERCGKDGSA-N
MW532.77 g/mol
LogP8.35
Rot. Bonds

About 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

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 (PubChem CID 91599091) has the molecular formula C37H44N2O and a molecular weight of 532.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID91599091
Molecular FormulaC37H44N2O
Molecular Weight532.77 g/mol
Exact Mass532.35
IUPAC Nameethane;(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
SMILESCC.CC.Cc1ccc2c3c1O[C@H]1c4nc5c(cc6c7c(cccc75)CC6)c(C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314
InChIInChI=1S/C33H32N2O.2C2H6/c1-17-8-9-21-15-25-32(3)16-24-18(2)23-14-20-11-10-19-6-5-7-22(26(19)20)28(23)34-29(24)31-33(32,12-13-35(25)4)27(21)30(17)36-31;2*1-2/h5-9,14,25,31H,10-13,15-16H2,1-4H3;2*1-2H3/t25-,31+,32+,33+;;/m1../s1
InChIKeyIRTFGQRTNPHFJY-DERCGKDGSA-N
XLogP8.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.77
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 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,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
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
(1S,27S)-28-(cyclopropylmethyl)-22-methoxy-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)-decaen-2-ol
CID 59930089
(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
CID 58111518
(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
[(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,22S)-17-methoxy-23-methyl-5-(methylamino)-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-2-ol
CID 59930029
ethane;(1S,2S,14R,22R)-5-methyl-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-2,17-diol
CID 90782358
(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
CID 70957348
1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
CID 58046847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.Cc1ccc2c3c1O[C@H]1c4nc5c(cc6c7c(cccc75)CC6)c(C)c4C[C@@]4(C)[C@@H](C2)N(C)CC[C@]314.
What is the InChIKey of 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?
The InChIKey is IRTFGQRTNPHFJY-DERCGKDGSA-N. The full InChI is InChI=1S/C33H32N2O.2C2H6/c1-17-8-9-21-15-25-32(3)16-24-18(2)23-14-20-11-10-19-6-5-7-22(26(19)20)28(23)34-29(24)31-33(32,12-13-35(25)4)27(21)30(17)36-31;2*1-2/h5-9,14,25,31H,10-13,15-16H2,1-4H3;2*1-2H3/t25-,31+,32+,33+;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 532.77 g/mol, XLogP of 8.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91599091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).