phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate

C34H33N3O3S — CID 15971766

About phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate

phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate (PubChem CID 15971766) has the molecular formula C34H33N3O3S and a molecular weight of 563.72 g/mol. Its IUPAC name is phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate.

Molecular Properties

• Compound Name: phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate
• PubChem CID: 15971766
• Molecular Formula: C34H33N3O3S
• Molecular Weight: 563.72 g/mol
• Exact Mass: 563.22
• IUPAC Name: phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate
• SMILES: [H]/N=C(/Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)Sc1ccccc1
• InChI: InChI=1S/C34H33N3O3S/c35-28(41-22-4-2-1-3-5-22)15-20-8-10-25-23(14-20)24-17-34(39)27-16-21-9-11-26(38)31-29(21)33(34,32(40-31)30(24)36-25)12-13-37(27)18-19-6-7-19/h1-5,8-11,14,19,27,32,35-36,38-39H,6-7,12-13,15-18H2/b35-28-/t27-,32-,33-,34+/m0/s1
• InChIKey: GCEGUCQCLFLMGU-LSIGTGDDSA-N
• XLogP: 5.88
• TPSA: 92.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate?

The IUPAC name of phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate (CID 15971766) is phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate.

What is the SMILES notation for phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate?

The canonical SMILES for phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate is [H]/N=C(/Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)Sc1ccccc1.

What is the InChIKey of phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate?

The InChIKey is GCEGUCQCLFLMGU-LSIGTGDDSA-N. The full InChI is InChI=1S/C34H33N3O3S/c35-28(41-22-4-2-1-3-5-22)15-20-8-10-25-23(14-20)24-17-34(39)27-16-21-9-11-26(38)31-29(21)33(34,32(40-31)30(24)36-25)12-13-37(27)18-19-6-7-19/h1-5,8-11,14,19,27,32,35-36,38-39H,6-7,12-13,15-18H2/b35-28-/t27-,32-,33-,34+/m0/s1.

What are the key properties of phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate?

phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate has a molecular weight of 563.72 g/mol, XLogP of 5.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 2-[(1S,2S,13R,21S)-22-(cyclopropylmethyl)-2,16-dihydroxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-7-yl]ethanimidothioate is sourced from PubChem (CID 15971766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).