3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid

C30H48O6 — CID 53321383

IUPAC3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]14C
InChIInChI=1S/C30H48O6/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18(25(3,4)35)26(5,10-9-22(32)33)19(27)16-21(31)30(28,20(29)17-24)36-23(29)34/h18-21,31,35H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1
InChIKeyNVOVOWGKRIQLSK-WVFFDDOJSA-N
MW504.71 g/mol
LogP5.33
Rot. Bonds4

About 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid

3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid (PubChem CID 53321383) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid
PubChem CID53321383
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]14C
InChIInChI=1S/C30H48O6/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18(25(3,4)35)26(5,10-9-22(32)33)19(27)16-21(31)30(28,20(29)17-24)36-23(29)34/h18-21,31,35H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1
InChIKeyNVOVOWGKRIQLSK-WVFFDDOJSA-N
XLogP5.33
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid?
The IUPAC name of 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid (CID 53321383) is 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid.
What is the SMILES notation for 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid?
The canonical SMILES for 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)([C@@H]3C1)[C@@H](O)C[C@@H]1[C@@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]14C.
What is the InChIKey of 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid?
The InChIKey is NVOVOWGKRIQLSK-WVFFDDOJSA-N. The full InChI is InChI=1S/C30H48O6/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18(25(3,4)35)26(5,10-9-22(32)33)19(27)16-21(31)30(28,20(29)17-24)36-23(29)34/h18-21,31,35H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20+,21-,26-,27+,28-,29-,30+/m0/s1.
What are the key properties of 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid?
3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid has a molecular weight of 504.71 g/mol, XLogP of 5.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S,5R,8R,9R,10R,12S,13S,14R)-12-hydroxy-8-(2-hydroxypropan-2-yl)-4,5,9,16,16-pentamethyl-19-oxo-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanoic acid is sourced from PubChem (CID 53321383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).