[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate

C34H56O5 — CID 101077957

IUPAC[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C34H56O5/c1-21(35)38-27-14-17-32(8)23(29(27,3)4)12-16-31(7)20-34(37)19-13-24-30(5,6)28(39-22(2)36)15-18-33(24,9)26(34)11-10-25(31)32/h23-28,37H,10-20H2,1-9H3/t23-,24-,25-,26+,27-,28-,31-,32-,33-,34-/m0/s1
InChIKeyXCPGTDNRNMDRGQ-HYOWRBRKSA-N
MW544.82 g/mol
LogP7.48
Rot. Bonds2

About [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate

[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate (PubChem CID 101077957) has the molecular formula C34H56O5 and a molecular weight of 544.82 g/mol. Its IUPAC name is [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate.

Molecular Properties

Compound Name[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
PubChem CID101077957
Molecular FormulaC34H56O5
Molecular Weight544.82 g/mol
Exact Mass544.41
IUPAC Name[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C
InChIInChI=1S/C34H56O5/c1-21(35)38-27-14-17-32(8)23(29(27,3)4)12-16-31(7)20-34(37)19-13-24-30(5,6)28(39-22(2)36)15-18-33(24,9)26(34)11-10-25(31)32/h23-28,37H,10-20H2,1-9H3/t23-,24-,25-,26+,27-,28-,31-,32-,33-,34-/m0/s1
InChIKeyXCPGTDNRNMDRGQ-HYOWRBRKSA-N
XLogP7.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate?
The IUPAC name of [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate (CID 101077957) is [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate.
What is the SMILES notation for [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate?
The canonical SMILES for [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)C[C@@]4(O)CC[C@H]5C(C)(C)[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@@H]32)C1(C)C.
What is the InChIKey of [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate?
The InChIKey is XCPGTDNRNMDRGQ-HYOWRBRKSA-N. The full InChI is InChI=1S/C34H56O5/c1-21(35)38-27-14-17-32(8)23(29(27,3)4)12-16-31(7)20-34(37)19-13-24-30(5,6)28(39-22(2)36)15-18-33(24,9)26(34)11-10-25(31)32/h23-28,37H,10-20H2,1-9H3/t23-,24-,25-,26+,27-,28-,31-,32-,33-,34-/m0/s1.
What are the key properties of [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate?
[(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate has a molecular weight of 544.82 g/mol, XLogP of 7.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,6R,8S,11R,12S,15R,16S,19S,21R)-19-acetyloxy-1-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricosanyl] acetate is sourced from PubChem (CID 101077957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).