(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one

C33H46O4 — CID 67783730

IUPAC(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
SMILESCC(C)c1ccc2c(c1)C[C@]13CCC4(C[C@]1(O)CCC1C3C2C[C@]2(C)C(=O)CC[C@@H]12)OCC(C)(C)CO4
InChIInChI=1S/C33H46O4/c1-20(2)21-6-7-23-22(14-21)15-31-12-13-33(36-18-29(3,4)19-37-33)17-32(31,35)11-10-24-26-8-9-27(34)30(26,5)16-25(23)28(24)31/h6-7,14,20,24-26,28,35H,8-13,15-19H2,1-5H3/t24?,25?,26-,28?,30-,31-,32+/m0/s1
InChIKeyQOHOJPHPYMESQS-WOZQAVQFSA-N
MW506.73 g/mol
LogP6.54
Rot. Bonds1

About (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one

(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one (PubChem CID 67783730) has the molecular formula C33H46O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one.

Molecular Properties

Compound Name(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
PubChem CID67783730
Molecular FormulaC33H46O4
Molecular Weight506.73 g/mol
Exact Mass506.34
IUPAC Name(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one
SMILESCC(C)c1ccc2c(c1)C[C@]13CCC4(C[C@]1(O)CCC1C3C2C[C@]2(C)C(=O)CC[C@@H]12)OCC(C)(C)CO4
InChIInChI=1S/C33H46O4/c1-20(2)21-6-7-23-22(14-21)15-31-12-13-33(36-18-29(3,4)19-37-33)17-32(31,35)11-10-24-26-8-9-27(34)30(26,5)16-25(23)28(24)31/h6-7,14,20,24-26,28,35H,8-13,15-19H2,1-5H3/t24?,25?,26-,28?,30-,31-,32+/m0/s1
InChIKeyQOHOJPHPYMESQS-WOZQAVQFSA-N
XLogP6.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
The IUPAC name of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one (CID 67783730) is (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one.
What is the SMILES notation for (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
The canonical SMILES for (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one is CC(C)c1ccc2c(c1)C[C@]13CCC4(C[C@]1(O)CCC1C3C2C[C@]2(C)C(=O)CC[C@@H]12)OCC(C)(C)CO4.
What is the InChIKey of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
The InChIKey is QOHOJPHPYMESQS-WOZQAVQFSA-N. The full InChI is InChI=1S/C33H46O4/c1-20(2)21-6-7-23-22(14-21)15-31-12-13-33(36-18-29(3,4)19-37-33)17-32(31,35)11-10-24-26-8-9-27(34)30(26,5)16-25(23)28(24)31/h6-7,14,20,24-26,28,35H,8-13,15-19H2,1-5H3/t24?,25?,26-,28?,30-,31-,32+/m0/s1.
What are the key properties of (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one?
(1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one has a molecular weight of 506.73 g/mol, XLogP of 6.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,11'S,15'S,16'S,19'R)-19'-hydroxy-5,5,11'-trimethyl-5'-propan-2-ylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12'-one is sourced from PubChem (CID 67783730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).