CID 144582103

C34H47INO4 — CID 144582103

IUPAC—
SMILESCCCC[I]C1OCOC2C[C@@]3(c4c(C)ccc(OCc5ccccc5)c4O)CCN(CC4CC4)C(C)C3C[C@@H]21
InChIInChI=1S/C34H47INO4/c1-4-5-16-35-33-27-18-28-24(3)36(20-25-12-13-25)17-15-34(28,19-30(27)39-22-40-33)31-23(2)11-14-29(32(31)37)38-21-26-9-7-6-8-10-26/h6-11,14,24-25,27-28,30,33,37H,4-5,12-13,15-22H2,1-3H3/t24?,27-,28?,30?,33?,34-/m0/s1
InChIKeyQQJHLRYYFVLGFW-XDHNNCFVSA-N
MW660.66 g/mol
LogP7.52
Rot. Bonds10

About CID 144582103

CID 144582103 (PubChem CID 144582103) has the molecular formula C34H47INO4 and a molecular weight of 660.66 g/mol.

Molecular Properties

Compound NameCID 144582103
PubChem CID144582103
Molecular FormulaC34H47INO4
Molecular Weight660.66 g/mol
Exact Mass660.25
IUPAC Name—
SMILESCCCC[I]C1OCOC2C[C@@]3(c4c(C)ccc(OCc5ccccc5)c4O)CCN(CC4CC4)C(C)C3C[C@@H]21
InChIInChI=1S/C34H47INO4/c1-4-5-16-35-33-27-18-28-24(3)36(20-25-12-13-25)17-15-34(28,19-30(27)39-22-40-33)31-23(2)11-14-29(32(31)37)38-21-26-9-7-6-8-10-26/h6-11,14,24-25,27-28,30,33,37H,4-5,12-13,15-22H2,1-3H3/t24?,27-,28?,30?,33?,34-/m0/s1
InChIKeyQQJHLRYYFVLGFW-XDHNNCFVSA-N
XLogP7.52
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 57.52
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

acetylene;(8R,14R)-4,5,9,20-tetramethyl-17-phenylmethoxy-10,12,15-trioxa-4-azapentacyclo[12.7.0.01,6.08,13.016,21]henicosa-16,18,20-triene
CID 144582137
CID 144582125
CID 144582125
(7aR)-7-methoxy-3,4,12-trimethyl-9-phenylmethoxy-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinoline
CID 144657625
benzyl N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-4,12-dimethyl-2,4,5,6,7,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]carbamate
CID 71197576
N-benzyl-7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxamide;ethane
CID 144643632
7-(cyclopropylmethyl)-9a-(5-hydroxy-2-methylphenyl)-6-methyl-2-oxo-5,5a,6,8,9,10-hexahydro-1H-pyrido[3,4-g]quinoline-3-carboxylic acid
CID 123217052
(6S)-4-benzyl-19-(cyclopropylmethyl)-3-ethyl-3,15-dihydroxy-14-methoxy-8-methyl-7-oxa-4,19-diazapentacyclo[7.7.3.01,8.02,6.011,16]nonadeca-11(16),12,14-trien-5-one
CID 129034801
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
[(7aR)-3-(cyclopropylmethyl)-6-[(2R)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-4,12-dimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-9-yl] N-ethylcarbamate;ethane;formic acid;propane
CID 143836113
3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol
CID 69094609
(2S)-2-[(4S,4aS,6S,7R,7aS,12bR)-3-(cyclopropylmethyl)-4a-ethynyl-7-methoxy-7-methyl-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]-3,3-dimethylbutan-2-ol
CID 166880699
2-[(4aR)-7-(cyclopropylmethyl)-4a-(2-ethyl-5-hydroxyphenyl)-8-methyl-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]acetic acid
CID 126581632

Frequently Asked Questions

What is the IUPAC name of CID 144582103?
The IUPAC name of CID 144582103 (CID 144582103) is not available.
What is the SMILES notation for CID 144582103?
The canonical SMILES for CID 144582103 is CCCC[I]C1OCOC2C[C@@]3(c4c(C)ccc(OCc5ccccc5)c4O)CCN(CC4CC4)C(C)C3C[C@@H]21.
What is the InChIKey of CID 144582103?
The InChIKey is QQJHLRYYFVLGFW-XDHNNCFVSA-N. The full InChI is InChI=1S/C34H47INO4/c1-4-5-16-35-33-27-18-28-24(3)36(20-25-12-13-25)17-15-34(28,19-30(27)39-22-40-33)31-23(2)11-14-29(32(31)37)38-21-26-9-7-6-8-10-26/h6-11,14,24-25,27-28,30,33,37H,4-5,12-13,15-22H2,1-3H3/t24?,27-,28?,30?,33?,34-/m0/s1.
What are the key properties of CID 144582103?
CID 144582103 has a molecular weight of 660.66 g/mol, XLogP of 7.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 144582103 is sourced from PubChem (CID 144582103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).