(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

C29H46N2O7S2 — CID 91591932

About (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91591932) has the molecular formula C29H46N2O7S2 and a molecular weight of 598.83 g/mol. Its IUPAC name is (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91591932
• Molecular Formula: C29H46N2O7S2
• Molecular Weight: 598.83 g/mol
• Exact Mass: 598.27
• IUPAC Name: (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCCS(=O)(=O)N1[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O[C@@H](C(C)=Cc3csc(C)n3)C[C@@H]21
• InChI: InChI=1S/C29H46N2O7S2/c1-8-12-40(36,37)31-22-11-9-10-17(2)27(34)19(4)28(35)29(6,7)25(32)15-26(33)38-24(14-23(22)31)18(3)13-21-16-39-20(5)30-21/h13,16-17,19,22-25,27,32,34H,8-12,14-15H2,1-7H3/t17-,19+,22+,23+,24-,25-,27-,31?/m1/s1
• InChIKey: LMHVQZDTUKHKBD-QCPWXTPWSA-N
• XLogP: 4.11
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.83
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 91591932) is (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is CCCS(=O)(=O)N1[C@H]2CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O[C@@H](C(C)=Cc3csc(C)n3)C[C@@H]21.

What is the InChIKey of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is LMHVQZDTUKHKBD-QCPWXTPWSA-N. The full InChI is InChI=1S/C29H46N2O7S2/c1-8-12-40(36,37)31-22-11-9-10-17(2)27(34)19(4)28(35)29(6,7)25(32)15-26(33)38-24(14-23(22)31)18(3)13-21-16-39-20(5)30-21/h13,16-17,19,22-25,27,32,34H,8-12,14-15H2,1-7H3/t17-,19+,22+,23+,24-,25-,27-,31?/m1/s1.

What are the key properties of (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione?

(1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 598.83 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,7R,10S,11R,12R,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-propylsulfonyl-4-oxa-17-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91591932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).