(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C29H45NO6S2 — CID 91023613

About (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 91023613) has the molecular formula C29H45NO6S2 and a molecular weight of 567.81 g/mol. Its IUPAC name is (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 91023613
• Molecular Formula: C29H45NO6S2
• Molecular Weight: 567.81 g/mol
• Exact Mass: 567.27
• IUPAC Name: (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CCSCc1nc(C=C(C)[C@H]2C[C@@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1
• InChI: InChI=1S/C29H45NO6S2/c1-8-37-16-24-30-20(15-38-24)12-18(3)21-13-23-29(7,36-23)11-9-10-17(2)26(33)19(4)27(34)28(5,6)22(31)14-25(32)35-21/h12,15,17,19,21-23,26,31,33H,8-11,13-14,16H2,1-7H3/t17-,19+,21-,22-,23+,26-,29+/m1/s1
• InChIKey: XMGKUVQIKZIZED-HDJSKPOISA-N
• XLogP: 5.42
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.81
LogP ≤ 5	5.42
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)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 91023613) is (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

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

The canonical SMILES for (1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is CCSCc1nc(C=C(C)[C@H]2C[C@@H]3O[C@@]3(C)CCC[C@@H](C)[C@@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O2)cs1.

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

The InChIKey is XMGKUVQIKZIZED-HDJSKPOISA-N. The full InChI is InChI=1S/C29H45NO6S2/c1-8-37-16-24-30-20(15-38-24)12-18(3)21-13-23-29(7,36-23)11-9-10-17(2)26(33)19(4)27(34)28(5,6)22(31)14-25(32)35-21/h12,15,17,19,21-23,26,31,33H,8-11,13-14,16H2,1-7H3/t17-,19+,21-,22-,23+,26-,29+/m1/s1.

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

(1S,3R,7R,10S,11R,12R,16S)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 567.81 g/mol, XLogP of 5.42, 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)-3-[1-[2-(ethylsulfanylmethyl)-1,3-thiazol-4-yl]prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 91023613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).