CID 59810184

C30H37BrN2O5S — CID 59810184

IUPAC—
SMILESC[C@]12Cc3cnn(Cc4ccc(CBr)s4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2
InChIInChI=1S/C30H37BrN2O5S/c1-27-10-18-13-32-33(14-21-5-4-20(12-31)39-21)24(18)9-19(27)3-6-22-23-7-8-29(28(23,2)11-25(34)26(22)27)30(38-17-36-29)15-35-16-37-30/h4-5,9,13,22-23,25-26,34H,3,6-8,10-12,14-17H2,1-2H3/t22-,23-,25-,26+,27-,28-,29+,30?/m0/s1
InChIKeyHYODHOXTZLYIMW-AEKVYXDJSA-N
MW617.61 g/mol
LogP5.48
Rot. Bonds3

About CID 59810184

CID 59810184 (PubChem CID 59810184) has the molecular formula C30H37BrN2O5S and a molecular weight of 617.61 g/mol.

Molecular Properties

Compound NameCID 59810184
PubChem CID59810184
Molecular FormulaC30H37BrN2O5S
Molecular Weight617.61 g/mol
Exact Mass616.16
IUPAC Name—
SMILESC[C@]12Cc3cnn(Cc4ccc(CBr)s4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2
InChIInChI=1S/C30H37BrN2O5S/c1-27-10-18-13-32-33(14-21-5-4-20(12-31)39-21)24(18)9-19(27)3-6-22-23-7-8-29(28(23,2)11-25(34)26(22)27)30(38-17-36-29)15-35-16-37-30/h4-5,9,13,22-23,25-26,34H,3,6-8,10-12,14-17H2,1-2H3/t22-,23-,25-,26+,27-,28-,29+,30?/m0/s1
InChIKeyHYODHOXTZLYIMW-AEKVYXDJSA-N
XLogP5.48
TPSA74.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 163851147
CID 163851147
SCHEMBL2077084
CID 59810282
CID 59810166
CID 59810166
(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxylic acid
CID 70844809
2-(18F)fluoro-1-[(2R,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
CID 10050883
CID 58600678
CID 58600678
CID 91278132
CID 91278132
(2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
CID 89195976
S-(fluoromethyl) (1S,2R,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 89196018
CID 14233393
CID 14233393
1-[(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 161374423
1-[7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-pyrazol-1-ylethanone
CID 75304705

Frequently Asked Questions

What is the IUPAC name of CID 59810184?
The IUPAC name of CID 59810184 (CID 59810184) is not available.
What is the SMILES notation for CID 59810184?
The canonical SMILES for CID 59810184 is C[C@]12Cc3cnn(Cc4ccc(CBr)s4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@@]21OCOC12COCO2.
What is the InChIKey of CID 59810184?
The InChIKey is HYODHOXTZLYIMW-AEKVYXDJSA-N. The full InChI is InChI=1S/C30H37BrN2O5S/c1-27-10-18-13-32-33(14-21-5-4-20(12-31)39-21)24(18)9-19(27)3-6-22-23-7-8-29(28(23,2)11-25(34)26(22)27)30(38-17-36-29)15-35-16-37-30/h4-5,9,13,22-23,25-26,34H,3,6-8,10-12,14-17H2,1-2H3/t22-,23-,25-,26+,27-,28-,29+,30?/m0/s1.
What are the key properties of CID 59810184?
CID 59810184 has a molecular weight of 617.61 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59810184 is sourced from PubChem (CID 59810184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).