CID 144582125

C27H35INO4 — CID 144582125

IUPAC—
SMILESCCCC[I]C1OCOC2C1CC1C3N(CC4CC4)CC34Cc3ccc(O)c5c3C1(C4)[C@H]2O5
InChIInChI=1S/C27H35INO4/c1-2-3-8-28-25-17-9-18-23-26(13-29(23)11-15-4-5-15)10-16-6-7-19(30)22-20(16)27(18,12-26)24(33-22)21(17)31-14-32-25/h6-7,15,17-18,21,23-25,30H,2-5,8-14H2,1H3/t17?,18?,21?,23?,24-,25?,26?,27?/m0/s1
InChIKeyJSBGCVHMSFFDJG-QQLJEFIRSA-N
MW564.48 g/mol
LogP4.54
Rot. Bonds6

About CID 144582125

CID 144582125 (PubChem CID 144582125) has the molecular formula C27H35INO4 and a molecular weight of 564.48 g/mol.

Molecular Properties

Compound NameCID 144582125
PubChem CID144582125
Molecular FormulaC27H35INO4
Molecular Weight564.48 g/mol
Exact Mass564.16
IUPAC Name—
SMILESCCCC[I]C1OCOC2C1CC1C3N(CC4CC4)CC34Cc3ccc(O)c5c3C1(C4)[C@H]2O5
InChIInChI=1S/C27H35INO4/c1-2-3-8-28-25-17-9-18-23-26(13-29(23)11-15-4-5-15)10-16-6-7-19(30)22-20(16)27(18,12-26)24(33-22)21(17)31-14-32-25/h6-7,15,17-18,21,23-25,30H,2-5,8-14H2,1H3/t17?,18?,21?,23?,24-,25?,26?,27?/m0/s1
InChIKeyJSBGCVHMSFFDJG-QQLJEFIRSA-N
XLogP4.54
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.48
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

chloromethyl [(9R)-3-(cyclopropylmethyl)-7-(2-hydroxy-3,3-dimethylbutan-2-yl)-8-methoxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-trien-12-yl] carbonate
CID 145271311
CID 144582103
CID 144582103
(14R)-4,5,9,20-tetramethyl-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-trien-17-ol
CID 144582107
(4R,4aS,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 68805480
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 59808645
(4R,4aR,7aS,12bS)-3-(cyclopropylmethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 174348720
(4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 24782355
(1R,3S,4R,8R,16S)-11-hydroxy-2-methyl-9-oxa-2-azahexacyclo[12.3.1.01,3.04,16.08,16.010,15]octadeca-10,12,14-trien-7-one
CID 59537242
3-(cyclopropylmethyl)-5,8-dihydroxy-10-oxa-3-azahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-11,13,15-triene-12-carboxamide
CID 123548782
(4R,4aR,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-ethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 70357651
(4R,4aR,7R,7aR,12bS)-3-[(2-ethylcyclopropyl)methyl]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 54312310
(4R,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-6,6-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 46877679

Frequently Asked Questions

What is the IUPAC name of CID 144582125?
The IUPAC name of CID 144582125 (CID 144582125) is not available.
What is the SMILES notation for CID 144582125?
The canonical SMILES for CID 144582125 is CCCC[I]C1OCOC2C1CC1C3N(CC4CC4)CC34Cc3ccc(O)c5c3C1(C4)[C@H]2O5.
What is the InChIKey of CID 144582125?
The InChIKey is JSBGCVHMSFFDJG-QQLJEFIRSA-N. The full InChI is InChI=1S/C27H35INO4/c1-2-3-8-28-25-17-9-18-23-26(13-29(23)11-15-4-5-15)10-16-6-7-19(30)22-20(16)27(18,12-26)24(33-22)21(17)31-14-32-25/h6-7,15,17-18,21,23-25,30H,2-5,8-14H2,1H3/t17?,18?,21?,23?,24-,25?,26?,27?/m0/s1.
What are the key properties of CID 144582125?
CID 144582125 has a molecular weight of 564.48 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144582125 is sourced from PubChem (CID 144582125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).