(1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one

C34H56O5 — CID 10392808

About (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one

(1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one (PubChem CID 10392808) has the molecular formula C34H56O5 and a molecular weight of 550.84 g/mol. Its IUPAC name is (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one.

Molecular Properties

• Compound Name: (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one
• PubChem CID: 10392808
• Molecular Formula: C34H56O5
• Molecular Weight: 550.84 g/mol
• Exact Mass: 550.44
• IUPAC Name: (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one
• SMILES: [3H]C1([3H])C(=O)[C@@]2([3H])C[C@@H]3OC(C)(C)O[C@@H]3C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)[C@H]4OC(C)(C)O[C@@H]4[C@H](C)C(C)C)CC[C@H]3[C@@H]21
• InChI: InChI=1S/C34H56O5/c1-18(2)19(3)29-30(39-32(7,8)38-29)20(4)22-11-12-23-21-15-26(35)25-16-27-28(37-31(5,6)36-27)17-34(25,10)24(21)13-14-33(22,23)9/h18-25,27-30H,11-17H2,1-10H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29-,30-,33-,34-/m1/s1/i15T2,25T
• InChIKey: HIPXZCRJNSEFNG-HBQQMOPPSA-N
• XLogP: 7.40
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.84
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one?

The IUPAC name of (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one (CID 10392808) is (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one.

What is the SMILES notation for (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one?

The canonical SMILES for (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one is [3H]C1([3H])C(=O)[C@@]2([3H])C[C@@H]3OC(C)(C)O[C@@H]3C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)[C@H]4OC(C)(C)O[C@@H]4[C@H](C)C(C)C)CC[C@H]3[C@@H]21.

What is the InChIKey of (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one?

The InChIKey is HIPXZCRJNSEFNG-HBQQMOPPSA-N. The full InChI is InChI=1S/C34H56O5/c1-18(2)19(3)29-30(39-32(7,8)38-29)20(4)22-11-12-23-21-15-26(35)25-16-27-28(37-31(5,6)36-27)17-34(25,10)24(21)13-14-33(22,23)9/h18-25,27-30H,11-17H2,1-10H3/t19-,20+,21+,22-,23+,24+,25-,27+,28-,29-,30-,33-,34-/m1/s1/i15T2,25T.

What are the key properties of (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one?

(1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one has a molecular weight of 550.84 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,4R,8S,10S,13S,14S,17R,18S)-17-[(1S)-1-[(4R,5R)-2,2-dimethyl-5-[(2R)-3-methylbutan-2-yl]-1,3-dioxolan-4-yl]ethyl]-2,6,6,18-tetramethyl-10,12,12-tritritio-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosan-11-one is sourced from PubChem (CID 10392808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).