1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

C30H35N3O3S — CID 70819714

IUPAC1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)[C@H]2CCC3C4CCC5=Cc6oncc6C[C@]5(C)C4C(O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C30H35N3O3S/c1-29-13-17-15-31-36-26(17)12-18(29)8-9-19-20-10-11-21(30(20,2)14-24(34)27(19)29)25(35)16-37-28-32-22-6-4-5-7-23(22)33(28)3/h4-7,12,15,19-21,24,27,34H,8-11,13-14,16H2,1-3H3/t19?,20?,21-,24?,27?,29+,30+/m1/s1
InChIKeyVHPGVSOSMBNGMD-IRNJMMDKSA-N
MW517.70 g/mol
LogP5.69
Rot. Bonds4

About 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone

1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 70819714) has the molecular formula C30H35N3O3S and a molecular weight of 517.70 g/mol. Its IUPAC name is 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
PubChem CID70819714
Molecular FormulaC30H35N3O3S
Molecular Weight517.70 g/mol
Exact Mass517.24
IUPAC Name1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone
SMILESCn1c(SCC(=O)[C@H]2CCC3C4CCC5=Cc6oncc6C[C@]5(C)C4C(O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C30H35N3O3S/c1-29-13-17-15-31-36-26(17)12-18(29)8-9-19-20-10-11-21(30(20,2)14-24(34)27(19)29)25(35)16-37-28-32-22-6-4-5-7-23(22)33(28)3/h4-7,12,15,19-21,24,27,34H,8-11,13-14,16H2,1-3H3/t19?,20?,21-,24?,27?,29+,30+/m1/s1
InChIKeyVHPGVSOSMBNGMD-IRNJMMDKSA-N
XLogP5.69
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone with MolForge

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Related Compounds

1-(7-tert-butyl-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-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 75304737
17-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-11-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 143830186
1-[(20S)-7-(1H-benzimidazol-2-yl)-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-(1-methylbenzimidazol-2-yl)sulfanylethanone
CID 70819735
(2R,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-N-([1,3]thiazolo[5,4-b]pyridin-2-yl)-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 88581768
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-17-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 57403536
S-(4-hydroxybut-2-ynyl) 7-(4-fluorophenyl)-20-hydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioate
CID 91804527
(11S)-11-hydroxy-10,13-dimethyl-17-[2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 70991462
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(17R,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;1-[(17R,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]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone;1-[(17R,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]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 158621420
S-(cyanomethyl) 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-carbothioate
CID 90914495
(17R)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-N-(1-methylbenzimidazol-2-yl)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carboxamide
CID 158446611
11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 142544668
[2-[(8'S,9'S,10'R,11'S,13'S,14'S,17'R)-11'-hydroxy-4,4,10',13'-tetramethyl-3'-oxospiro[1,3-dioxetane-2,2'-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]-2-oxoethyl] acetate
CID 57095900

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone (CID 70819714) is 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is Cn1c(SCC(=O)[C@H]2CCC3C4CCC5=Cc6oncc6C[C@]5(C)C4C(O)C[C@@]32C)nc2ccccc21.
What is the InChIKey of 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is VHPGVSOSMBNGMD-IRNJMMDKSA-N. The full InChI is InChI=1S/C30H35N3O3S/c1-29-13-17-15-31-36-26(17)12-18(29)8-9-19-20-10-11-21(30(20,2)14-24(34)27(19)29)25(35)16-37-28-32-22-6-4-5-7-23(22)33(28)3/h4-7,12,15,19-21,24,27,34H,8-11,13-14,16H2,1-3H3/t19?,20?,21-,24?,27?,29+,30+/m1/s1.
What are the key properties of 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone?
1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 517.70 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,17S,18S,20S)-20-hydroxy-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 70819714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).