(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one

C23H32O6 — CID 144602715

IUPAC(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one
SMILESCC(C)[C@]12O[C@H]1[C@H]1C[C@]3(O[C@H]3C[C@@]3(O)C4=C(CC[C@]3(C)CO1)C(=O)OC4)C2(C)C
InChIInChI=1S/C23H32O6/c1-12(2)23-17(29-23)15-8-22(19(23,3)4)16(28-22)9-21(25)14-10-26-18(24)13(14)6-7-20(21,5)11-27-15/h12,15-17,25H,6-11H2,1-5H3/t15-,16+,17+,20-,21-,22-,23+/m1/s1
InChIKeyGYQQLEPMMRFMPV-VLMIAZFOSA-N
MW404.50 g/mol
LogP2.52
Rot. Bonds1

About (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one

(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one (PubChem CID 144602715) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one.

Molecular Properties

Compound Name(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one
PubChem CID144602715
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one
SMILESCC(C)[C@]12O[C@H]1[C@H]1C[C@]3(O[C@H]3C[C@@]3(O)C4=C(CC[C@]3(C)CO1)C(=O)OC4)C2(C)C
InChIInChI=1S/C23H32O6/c1-12(2)23-17(29-23)15-8-22(19(23,3)4)16(28-22)9-21(25)14-10-26-18(24)13(14)6-7-20(21,5)11-27-15/h12,15-17,25H,6-11H2,1-5H3/t15-,16+,17+,20-,21-,22-,23+/m1/s1
InChIKeyGYQQLEPMMRFMPV-VLMIAZFOSA-N
XLogP2.52
TPSA80.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one with MolForge

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Related Compounds

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(1S,2S,4S,5S,7S,8S,9R,11S,13S)-8-hydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-ene-8-carbaldehyde
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CID 129034488
(1S,2S,4S,5S,7S,8R,9S,11S)-1-methyl-7-propan-2-ylspiro[3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icosa-12,14(18)-diene-8,2'-oxirane]-17-one
CID 25125272
(1R,3S,4S,6S,7R,8R,10S,11S,13S,14S)-7-hydroxy-14-methyl-8-propan-2-yl-2,5,9,12,19-pentaoxaoctacyclo[12.7.0.01,3.04,6.06,13.08,10.011,13.017,21]henicos-17(21)-en-18-one
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(1S,2S,4S,5S,7S,9R,11S,13S)-8-hydroxy-1-methyl-7-propan-2-yl-8-prop-2-ynyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
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[(1S,2S,4S,5S,7S,8R,9R,11S,12S,13R)-12,13-dihydroxy-1-methyl-17-oxo-7-propan-2-yl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-8-yl] acetate
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CID 15978345
4-[[(1R,2R,3S,5S,7R,8S)-7-hydroxy-8-methyl-12-oxo-3-propan-2-yl-4,13,18-trioxahexacyclo[15.1.1.01,7.03,5.08,16.011,15]nonadec-11(15)-en-2-yl]oxy]-4-oxobutanoic acid
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4-hydroxy-8-methyl-2-(methylsulfanylmethoxy)-3-propan-2-yl-6,13,18-trioxahexacyclo[15.1.1.01,7.05,7.08,16.011,15]nonadec-11(15)-en-12-one
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one?
The IUPAC name of (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one (CID 144602715) is (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one.
What is the SMILES notation for (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one?
The canonical SMILES for (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one is CC(C)[C@]12O[C@H]1[C@H]1C[C@]3(O[C@H]3C[C@@]3(O)C4=C(CC[C@]3(C)CO1)C(=O)OC4)C2(C)C.
What is the InChIKey of (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one?
The InChIKey is GYQQLEPMMRFMPV-VLMIAZFOSA-N. The full InChI is InChI=1S/C23H32O6/c1-12(2)23-17(29-23)15-8-22(19(23,3)4)16(28-22)9-21(25)14-10-26-18(24)13(14)6-7-20(21,5)11-27-15/h12,15-17,25H,6-11H2,1-5H3/t15-,16+,17+,20-,21-,22-,23+/m1/s1.
What are the key properties of (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one?
(1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one has a molecular weight of 404.50 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S,13R,16R,17S,19R)-5-hydroxy-13,20,20-trimethyl-19-propan-2-yl-2,8,15,18-tetraoxahexacyclo[14.4.1.01,3.05,13.06,10.017,19]henicos-6(10)-en-9-one is sourced from PubChem (CID 144602715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).