1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone

C38H42N4O3S — CID 70685580

IUPAC1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
SMILESC=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C38H42N4O3S/c1-4-18-41-30-13-9-8-12-29(30)40-35(41)46-23-33(44)38(45)17-16-28-27-15-14-25-19-31-24(22-39-42(31)26-10-6-5-7-11-26)20-36(25,2)34(27)32(43)21-37(28,38)3/h4-13,19,22,27-28,32,34,43,45H,1,14-18,20-21,23H2,2-3H3/t27-,28-,32-,34+,36-,37-,38-/m0/s1
InChIKeyHFOSVWGMDAANMO-KTZZAVQOSA-N
MW634.85 g/mol
LogP6.65
Rot. Bonds7

About 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone

1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone (PubChem CID 70685580) has the molecular formula C38H42N4O3S and a molecular weight of 634.85 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
PubChem CID70685580
Molecular FormulaC38H42N4O3S
Molecular Weight634.85 g/mol
Exact Mass634.30
IUPAC Name1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone
SMILESC=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C38H42N4O3S/c1-4-18-41-30-13-9-8-12-29(30)40-35(41)46-23-33(44)38(45)17-16-28-27-15-14-25-19-31-24(22-39-42(31)26-10-6-5-7-11-26)20-36(25,2)34(27)32(43)21-37(28,38)3/h4-13,19,22,27-28,32,34,43,45H,1,14-18,20-21,23H2,2-3H3/t27-,28-,32-,34+,36-,37-,38-/m0/s1
InChIKeyHFOSVWGMDAANMO-KTZZAVQOSA-N
XLogP6.65
TPSA93.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone (CID 70685580) is 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone is C=CCn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccccc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21.
What is the InChIKey of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?
The InChIKey is HFOSVWGMDAANMO-KTZZAVQOSA-N. The full InChI is InChI=1S/C38H42N4O3S/c1-4-18-41-30-13-9-8-12-29(30)40-35(41)46-23-33(44)38(45)17-16-28-27-15-14-25-19-31-24(22-39-42(31)26-10-6-5-7-11-26)20-36(25,2)34(27)32(43)21-37(28,38)3/h4-13,19,22,27-28,32,34,43,45H,1,14-18,20-21,23H2,2-3H3/t27-,28-,32-,34+,36-,37-,38-/m0/s1.
What are the key properties of 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone?
1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone has a molecular weight of 634.85 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-phenyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 70685580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).