(2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol

C40H60O7 — CID 10416851

About (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol

(2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol (PubChem CID 10416851) has the molecular formula C40H60O7 and a molecular weight of 652.91 g/mol. Its IUPAC name is (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol.

Molecular Properties

• Compound Name: (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol
• PubChem CID: 10416851
• Molecular Formula: C40H60O7
• Molecular Weight: 652.91 g/mol
• Exact Mass: 652.43
• IUPAC Name: (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol
• SMILES: CC1O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5(OCCO5)[C@H]5C[C@@H]6OC(C)(C)O[C@@H]6C[C@]5(C)[C@H]4CC[C@]23C)[C@@H]([C@@H](c2ccccc2)[C@H](C)CO)O1
• InChI: InChI=1S/C40H60O7/c1-23(22-41)34(26-11-9-8-10-12-26)36-35(44-25(3)45-36)24(2)28-13-14-29-27-20-40(42-17-18-43-40)33-19-31-32(47-37(4,5)46-31)21-39(33,7)30(27)15-16-38(28,29)6/h8-12,23-25,27-36,41H,13-22H2,1-7H3/t23-,24+,25?,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,38-,39-/m1/s1
• InChIKey: TZPRVSKXQNZLKI-LIZWBILTSA-N
• XLogP: 7.31
• TPSA: 75.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.91
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol?

The IUPAC name of (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol (CID 10416851) is (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol.

What is the SMILES notation for (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol?

The canonical SMILES for (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol is CC1O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC5(OCCO5)[C@H]5C[C@@H]6OC(C)(C)O[C@@H]6C[C@]5(C)[C@H]4CC[C@]23C)[C@@H]([C@@H](c2ccccc2)[C@H](C)CO)O1.

What is the InChIKey of (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol?

The InChIKey is TZPRVSKXQNZLKI-LIZWBILTSA-N. The full InChI is InChI=1S/C40H60O7/c1-23(22-41)34(26-11-9-8-10-12-26)36-35(44-25(3)45-36)24(2)28-13-14-29-27-20-40(42-17-18-43-40)33-19-31-32(47-37(4,5)46-31)21-39(33,7)30(27)15-16-38(28,29)6/h8-12,23-25,27-36,41H,13-22H2,1-7H3/t23-,24+,25?,27+,28-,29+,30+,31+,32-,33+,34-,35-,36-,38-,39-/m1/s1.

What are the key properties of (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol?

(2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol has a molecular weight of 652.91 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-methyl-3-[(4R,5R)-2-methyl-5-[(1S)-1-[(1'S,2'R,4'R,8'S,10'S,13'S,14'S,17'R,18'S)-2',6',6',18'-tetramethylspiro[1,3-dioxolane-2,11'-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosane]-17'-yl]ethyl]-1,3-dioxolan-4-yl]-3-phenylpropan-1-ol is sourced from PubChem (CID 10416851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).