ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one

C27H37IN7O3P — CID 170618784

IUPACethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
SMILESCC.CC.Cc1nn(CCO)c2c1/C=C/c1nn(PI)c3ccc(cc13)-c1cnn(C)c1OCCN(C)C2=O
InChIInChI=1S/C23H25IN7O3P.2C2H6/c1-14-16-5-6-19-17-12-15(4-7-20(17)31(27-19)35-24)18-13-25-29(3)23(18)34-11-9-28(2)22(33)21(16)30(26-14)8-10-32;2*1-2/h4-7,12-13,32,35H,8-11H2,1-3H3;2*1-2H3/b6-5+;;
InChIKeyFGTHZHNLQGZAQV-TXOOBNKBSA-N
MW665.52 g/mol
LogP5.41
Rot. Bonds3

About ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one

ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one (PubChem CID 170618784) has the molecular formula C27H37IN7O3P and a molecular weight of 665.52 g/mol. Its IUPAC name is ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one.

Molecular Properties

Compound Nameethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
PubChem CID170618784
Molecular FormulaC27H37IN7O3P
Molecular Weight665.52 g/mol
Exact Mass665.17
IUPAC Nameethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
SMILESCC.CC.Cc1nn(CCO)c2c1/C=C/c1nn(PI)c3ccc(cc13)-c1cnn(C)c1OCCN(C)C2=O
InChIInChI=1S/C23H25IN7O3P.2C2H6/c1-14-16-5-6-19-17-12-15(4-7-20(17)31(27-19)35-24)18-13-25-29(3)23(18)34-11-9-28(2)22(33)21(16)30(26-14)8-10-32;2*1-2/h4-7,12-13,32,35H,8-11H2,1-3H3;2*1-2H3/b6-5+;;
InChIKeyFGTHZHNLQGZAQV-TXOOBNKBSA-N
XLogP5.41
TPSA103.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one with MolForge

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Related Compounds

(17E)-5,10,15-trimethyl-21-(oxan-2-yl)-13-(2-pyrrolidin-1-ylethyl)-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one
CID 170444938
ethane;(21E)-25-iodophosphanyl-5-methyl-17-[(4-methylpiperazin-1-yl)methyl]-7,14-dioxa-4,5,10,24,25-pentazahexacyclo[21.5.2.110,13.02,6.015,20.026,30]hentriaconta-1(29),2(6),3,15(20),16,18,21,23,26(30),27-decaen-31-one
CID 170618559
(17E)-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaen-11-one
CID 170618676
[(17E)-5,8,15-trimethyl-13-(1-methylpyrrolidin-3-yl)-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-21-yl]methanol
CID 170617814
(17E)-5,15-dimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170449784
(8S,17E)-5,8,13-trimethyl-21-(oxan-2-yl)-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaene-15-carboxylic acid
CID 170618233
(9R,20E)-16-(2-hydroxyethyl)-24-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,13,16,17,23,24,27-octazahexacyclo[20.5.2.02,6.09,13.015,19.025,29]nonacosa-1(27),2(6),3,15(19),20,22,25,28-octaen-18-one
CID 172573466
(19E)-5,11,17-trimethyl-15-(2-pyrrolidin-1-ylethyl)-7,10,13-trioxa-4,5,15,16,22,23-hexazapentacyclo[19.5.2.02,6.014,18.024,28]octacosa-1(27),2(6),3,14(18),16,19,21(28),23,25-nonaene
CID 170447099
(18E)-24-chloro-16-ethyl-4-fluoro-11,15-dimethyl-8-oxa-11,14,15,21,22-pentazapentacyclo[18.5.2.02,7.013,17.023,27]heptacosa-1(26),2(7),3,5,13,16,18,20(27),22,24-decaen-12-one;(17E)-15-ethyl-5,10,14-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-11-one
CID 170618763
[(17E)-10-ethyl-13-(1-hydroxypropan-2-yl)-21-iodophosphanyl-3,5-dimethyl-7-oxa-4,5,10,13,14,20,21,24-octazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(24),2(6),3,12(16),14,17,19,22,25-nonaen-15-yl]oxy thiohypofluorite
CID 172573408
(17Z)-5,8,15-trimethyl-21-(oxan-2-yl)-11-oxa-4,5,8,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19,22(26),23-nonaene
CID 170618095
(17E)-15-(methoxymethyl)-5,13-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19(26),21,23-nonaene
CID 170618291

Frequently Asked Questions

What is the IUPAC name of ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
The IUPAC name of ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one (CID 170618784) is ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one.
What is the SMILES notation for ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
The canonical SMILES for ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one is CC.CC.Cc1nn(CCO)c2c1/C=C/c1nn(PI)c3ccc(cc13)-c1cnn(C)c1OCCN(C)C2=O.
What is the InChIKey of ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
The InChIKey is FGTHZHNLQGZAQV-TXOOBNKBSA-N. The full InChI is InChI=1S/C23H25IN7O3P.2C2H6/c1-14-16-5-6-19-17-12-15(4-7-20(17)31(27-19)35-24)18-13-25-29(3)23(18)34-11-9-28(2)22(33)21(16)30(26-14)8-10-32;2*1-2/h4-7,12-13,32,35H,8-11H2,1-3H3;2*1-2H3/b6-5+;;.
What are the key properties of ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one?
ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one has a molecular weight of 665.52 g/mol, XLogP of 5.41, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(17E)-13-(2-hydroxyethyl)-21-iodophosphanyl-5,10,15-trimethyl-7-oxa-4,5,10,13,14,20,21-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,22(26),23-nonaen-11-one is sourced from PubChem (CID 170618784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).