[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate

C38H46O9 — CID 86576332

IUPAC[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
SMILESC=C(C)[C@@]1(O)[C@@H]2OC3(C)O[C@H]1[C@H](C)[C@@]1(O3)[C@H]2[C@H](OCc2ccccc2)[C@@]2(C)O[C@@]3([C@H]1C[C@H](C)[C@@H]3OC(C)=O)[C@@H]2OCc1ccccc1
InChIInChI=1S/C38H46O9/c1-21(2)36(40)30-23(4)37-27-18-22(3)29(43-24(5)39)38(27)33(42-20-26-16-12-9-13-17-26)34(6,46-38)31(41-19-25-14-10-8-11-15-25)28(37)32(36)45-35(7,44-30)47-37/h8-17,22-23,27-33,40H,1,18-20H2,2-7H3/t22-,23-,27-,28-,29-,30-,31-,32+,33+,34+,35?,36-,37-,38+/m0/s1
InChIKeyVWBBCCBLYBUKNZ-ULXWUVJQSA-N
MW646.78 g/mol
LogP5.09
Rot. Bonds8

About [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate

[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate (PubChem CID 86576332) has the molecular formula C38H46O9 and a molecular weight of 646.78 g/mol. Its IUPAC name is [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
PubChem CID86576332
Molecular FormulaC38H46O9
Molecular Weight646.78 g/mol
Exact Mass646.31
IUPAC Name[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate
SMILESC=C(C)[C@@]1(O)[C@@H]2OC3(C)O[C@H]1[C@H](C)[C@@]1(O3)[C@H]2[C@H](OCc2ccccc2)[C@@]2(C)O[C@@]3([C@H]1C[C@H](C)[C@@H]3OC(C)=O)[C@@H]2OCc1ccccc1
InChIInChI=1S/C38H46O9/c1-21(2)36(40)30-23(4)37-27-18-22(3)29(43-24(5)39)38(27)33(42-20-26-16-12-9-13-17-26)34(6,46-38)31(41-19-25-14-10-8-11-15-25)28(37)32(36)45-35(7,44-30)47-37/h8-17,22-23,27-33,40H,1,18-20H2,2-7H3/t22-,23-,27-,28-,29-,30-,31-,32+,33+,34+,35?,36-,37-,38+/m0/s1
InChIKeyVWBBCCBLYBUKNZ-ULXWUVJQSA-N
XLogP5.09
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.78
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate?
The IUPAC name of [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate (CID 86576332) is [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate?
The canonical SMILES for [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate is C=C(C)[C@@]1(O)[C@@H]2OC3(C)O[C@H]1[C@H](C)[C@@]1(O3)[C@H]2[C@H](OCc2ccccc2)[C@@]2(C)O[C@@]3([C@H]1C[C@H](C)[C@@H]3OC(C)=O)[C@@H]2OCc1ccccc1.
What is the InChIKey of [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate?
The InChIKey is VWBBCCBLYBUKNZ-ULXWUVJQSA-N. The full InChI is InChI=1S/C38H46O9/c1-21(2)36(40)30-23(4)37-27-18-22(3)29(43-24(5)39)38(27)33(42-20-26-16-12-9-13-17-26)34(6,46-38)31(41-19-25-14-10-8-11-15-25)28(37)32(36)45-35(7,44-30)47-37/h8-17,22-23,27-33,40H,1,18-20H2,2-7H3/t22-,23-,27-,28-,29-,30-,31-,32+,33+,34+,35?,36-,37-,38+/m0/s1.
What are the key properties of [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate?
[(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate has a molecular weight of 646.78 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,5S,6R,8R,9S,10S,11R,15S,16R,18S,19R)-18-hydroxy-4,8,13,16-tetramethyl-9,19-bis(phenylmethoxy)-18-prop-1-en-2-yl-7,12,14,17-tetraoxahexacyclo[11.3.1.16,8.111,15.01,10.02,6]nonadecan-5-yl] acetate is sourced from PubChem (CID 86576332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).