[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate

C34H56O10Si2 — CID 10699730

About [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate

[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate (PubChem CID 10699730) has the molecular formula C34H56O10Si2 and a molecular weight of 680.98 g/mol. Its IUPAC name is [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate.

Molecular Properties

• Compound Name: [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
• PubChem CID: 10699730
• Molecular Formula: C34H56O10Si2
• Molecular Weight: 680.98 g/mol
• Exact Mass: 680.34
• IUPAC Name: [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate
• SMILES: CC[C@](O)(CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O[Si](C)(C)C)[C@]3(C)[C@H]3[C@@]4(O[Si](C)(C)C)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O)C(C)C
• InChI: InChI=1S/C34H56O10Si2/c1-13-32(39,18(2)3)16-24(36)42-26-25-20(5)27(37)34(44-46(10,11)12)30-31(6)21(15-23(41-29(26)38)33(25,30)17-40-34)19(4)14-22(35)28(31)43-45(7,8)9/h14,18,20-21,23,25-28,30,37,39H,13,15-17H2,1-12H3/t20-,21+,23-,25-,26-,27-,28-,30-,31-,32+,33+,34-/m1/s1
• InChIKey: NLZZAWMKZUDSFN-IDRJDLAHSA-N
• XLogP: 4.59
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.98
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate?

The IUPAC name of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate (CID 10699730) is [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate.

What is the SMILES notation for [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate?

The canonical SMILES for [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate is CC[C@](O)(CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O[Si](C)(C)C)[C@]3(C)[C@H]3[C@@]4(O[Si](C)(C)C)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O)C(C)C.

What is the InChIKey of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate?

The InChIKey is NLZZAWMKZUDSFN-IDRJDLAHSA-N. The full InChI is InChI=1S/C34H56O10Si2/c1-13-32(39,18(2)3)16-24(36)42-26-25-20(5)27(37)34(44-46(10,11)12)30-31(6)21(15-23(41-29(26)38)33(25,30)17-40-34)19(4)14-22(35)28(31)43-45(7,8)9/h14,18,20-21,23,25-28,30,37,39H,13,15-17H2,1-12H3/t20-,21+,23-,25-,26-,27-,28-,30-,31-,32+,33+,34-/m1/s1.

What are the key properties of [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate?

[(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate has a molecular weight of 680.98 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5R,6R,7S,8R,11R,13S,17S,18S,19R)-5-hydroxy-6,14,18-trimethyl-9,16-dioxo-4,17-bis(trimethylsilyloxy)-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl] (3S)-3-ethyl-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 10699730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).