(1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C30H35N3O4S — CID 143784713

About (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 143784713) has the molecular formula C30H35N3O4S and a molecular weight of 533.69 g/mol. Its IUPAC name is (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• PubChem CID: 143784713
• Molecular Formula: C30H35N3O4S
• Molecular Weight: 533.69 g/mol
• Exact Mass: 533.23
• IUPAC Name: (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: CC12Cc3cnn(-c4ccccn4)c3C=C1CCC1[C@@H]2C(O)CC2(C)[C@H]1CCC2(OC(=O)C1CC1)C(=O)S
• InChI: InChI=1S/C30H35N3O4S/c1-28-14-18-16-32-33(24-5-3-4-12-31-24)22(18)13-19(28)8-9-20-21-10-11-30(27(36)38,37-26(35)17-6-7-17)29(21,2)15-23(34)25(20)28/h3-5,12-13,16-17,20-21,23,25,34H,6-11,14-15H2,1-2H3,(H,36,38)/t20?,21-,23?,25+,28?,29?,30?/m0/s1
• InChIKey: RCACGJQKUSPXIJ-JMALBAQASA-N
• XLogP: 4.57
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.69
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The IUPAC name of (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 143784713) is (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

What is the SMILES notation for (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The canonical SMILES for (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is CC12Cc3cnn(-c4ccccn4)c3C=C1CCC1[C@@H]2C(O)CC2(C)[C@H]1CCC2(OC(=O)C1CC1)C(=O)S.

What is the InChIKey of (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The InChIKey is RCACGJQKUSPXIJ-JMALBAQASA-N. The full InChI is InChI=1S/C30H35N3O4S/c1-28-14-18-16-32-33(24-5-3-4-12-31-24)22(18)13-19(28)8-9-20-21-10-11-30(27(36)38,37-26(35)17-6-7-17)29(21,2)15-23(34)25(20)28/h3-5,12-13,16-17,20-21,23,25,34H,6-11,14-15H2,1-2H3,(H,36,38)/t20?,21-,23?,25+,28?,29?,30?/m0/s1.

What are the key properties of (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

(1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid has a molecular weight of 533.69 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S)-17-(cyclopropanecarbonyloxy)-20-hydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is sourced from PubChem (CID 143784713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).