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

C33H41IN7O3P — CID 170618559

IUPACethane;(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
SMILESCC.CN1CCN(Cc2ccc3c(c2)OC2CCN(CCOc4c(cnn4C)-c4ccc5c(c4)c(nn5PI)/C=C/3)C2=O)CC1
InChIInChI=1S/C31H35IN7O3P.C2H6/c1-35-11-13-37(14-12-35)20-21-3-4-22-5-7-26-24-18-23(6-8-27(24)39(34-26)43-32)25-19-33-36(2)31(25)41-16-15-38-10-9-28(30(38)40)42-29(22)17-21;1-2/h3-8,17-19,28,43H,9-16,20H2,1-2H3;1-2H3/b7-5+;
InChIKeyVFRVAMVXCSABKE-GZOLSCHFSA-N
MW741.62 g/mol
LogP5.54
Rot. Bonds3

About 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

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 (PubChem CID 170618559) has the molecular formula C33H41IN7O3P and a molecular weight of 741.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;(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
PubChem CID170618559
Molecular FormulaC33H41IN7O3P
Molecular Weight741.62 g/mol
Exact Mass741.21
IUPAC Nameethane;(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
SMILESCC.CN1CCN(Cc2ccc3c(c2)OC2CCN(CCOc4c(cnn4C)-c4ccc5c(c4)c(nn5PI)/C=C/3)C2=O)CC1
InChIInChI=1S/C31H35IN7O3P.C2H6/c1-35-11-13-37(14-12-35)20-21-3-4-22-5-7-26-24-18-23(6-8-27(24)39(34-26)43-32)25-19-33-36(2)31(25)41-16-15-38-10-9-28(30(38)40)42-29(22)17-21;1-2/h3-8,17-19,28,43H,9-16,20H2,1-2H3;1-2H3/b7-5+;
InChIKeyVFRVAMVXCSABKE-GZOLSCHFSA-N
XLogP5.54
TPSA80.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.62
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13R)-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(30),25,27-decaen-31-one
CID 174157103
(13R,21E)-17-[(dimethylamino)methyl]-5-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(30),25,27-decaen-31-one
CID 170617641
(13R)-5-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),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 174156220
(13R,21E)-5-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),3,15,17,19,21,23(30),25,27-decaen-31-one
CID 170434469
(13R)-5-methyl-17-piperidin-4-yl-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(30),25,27-decaen-31-one
CID 174156225
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
(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)-5,10,15-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
(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
1-methyl-5-[(4-methylpiperazin-1-yl)methyl]indazole
CID 145145756
(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
(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
CID 139600318

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN1CCN(Cc2ccc3c(c2)OC2CCN(CCOc4c(cnn4C)-c4ccc5c(c4)c(nn5PI)/C=C/3)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is VFRVAMVXCSABKE-GZOLSCHFSA-N. The full InChI is InChI=1S/C31H35IN7O3P.C2H6/c1-35-11-13-37(14-12-35)20-21-3-4-22-5-7-26-24-18-23(6-8-27(24)39(34-26)43-32)25-19-33-36(2)31(25)41-16-15-38-10-9-28(30(38)40)42-29(22)17-21;1-2/h3-8,17-19,28,43H,9-16,20H2,1-2H3;1-2H3/b7-5+;.
What are the key properties of 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?
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 has a molecular weight of 741.62 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170618559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).