(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol

C39H52O5S — CID 67902062

About (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol

(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol (PubChem CID 67902062) has the molecular formula C39H52O5S and a molecular weight of 632.91 g/mol. Its IUPAC name is (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol.

Molecular Properties

• Compound Name: (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
• PubChem CID: 67902062
• Molecular Formula: C39H52O5S
• Molecular Weight: 632.91 g/mol
• Exact Mass: 632.35
• IUPAC Name: (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol
• SMILES: CC#C[C@]1(O)CC[C@H]2C3CC=C4CC5(CC[C@@]46Sc4cc(C7(C)OCC(C)(C)CO7)ccc4[C@@H](C[C@@]21C)C36)OCC(C)(C)CO5
• InChI: InChI=1S/C39H52O5S/c1-8-14-37(40)15-13-30-28-12-10-26-19-38(43-23-34(4,5)24-44-38)16-17-39(26)32(28)29(20-35(30,37)6)27-11-9-25(18-31(27)45-39)36(7)41-21-33(2,3)22-42-36/h9-11,18,28-30,32,40H,12-13,15-17,19-24H2,1-7H3/t28?,29-,30+,32?,35+,37+,39-/m1/s1
• InChIKey: GRANSWJMUSMTEM-NDGWBTQSSA-N
• XLogP: 7.95
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.91
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?

The IUPAC name of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol (CID 67902062) is (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol.

What is the SMILES notation for (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?

The canonical SMILES for (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol is CC#C[C@]1(O)CC[C@H]2C3CC=C4CC5(CC[C@@]46Sc4cc(C7(C)OCC(C)(C)CO7)ccc4[C@@H](C[C@@]21C)C36)OCC(C)(C)CO5.

What is the InChIKey of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?

The InChIKey is GRANSWJMUSMTEM-NDGWBTQSSA-N. The full InChI is InChI=1S/C39H52O5S/c1-8-14-37(40)15-13-30-28-12-10-26-19-38(43-23-34(4,5)24-44-38)16-17-39(26)32(28)29(20-35(30,37)6)27-11-9-25(18-31(27)45-39)36(7)41-21-33(2,3)22-42-36/h9-11,18,28-30,32,40H,12-13,15-17,19-24H2,1-7H3/t28?,29-,30+,32?,35+,37+,39-/m1/s1.

What are the key properties of (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol?

(1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol has a molecular weight of 632.91 g/mol, XLogP of 7.95, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,9'S,11'S,12'S,15'S,16'S)-5,5,11'-trimethyl-12'-prop-1-ynyl-5'-(2,5,5-trimethyl-1,3-dioxan-2-yl)spiro[1,3-dioxane-2,21'-2-thiahexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6,18-tetraene]-12'-ol is sourced from PubChem (CID 67902062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).