[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate

C32H50O5 — CID 58503103

IUPAC[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(O)C(=O)[C@]24OC5C2[C@](C)(CCC5(C)C)CC[C@@]34C)C1(C)C
InChIInChI=1S/C32H50O5/c1-18(33)36-20-11-12-29(7)19(27(20,4)5)10-13-30(8)22(29)21(34)24(35)32-23-25(37-32)26(2,3)14-15-28(23,6)16-17-31(30,32)9/h19-23,25,34H,10-17H2,1-9H3/t19?,20-,21?,22?,23?,25?,28+,29-,30+,31-,32+/m0/s1
InChIKeyOPIZHYAULJRKND-CWEDBARUSA-N
MW514.75 g/mol
LogP6.10
Rot. Bonds1

About [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate

[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate (PubChem CID 58503103) has the molecular formula C32H50O5 and a molecular weight of 514.75 g/mol. Its IUPAC name is [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate
PubChem CID58503103
Molecular FormulaC32H50O5
Molecular Weight514.75 g/mol
Exact Mass514.37
IUPAC Name[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(O)C(=O)[C@]24OC5C2[C@](C)(CCC5(C)C)CC[C@@]34C)C1(C)C
InChIInChI=1S/C32H50O5/c1-18(33)36-20-11-12-29(7)19(27(20,4)5)10-13-30(8)22(29)21(34)24(35)32-23-25(37-32)26(2,3)14-15-28(23,6)16-17-31(30,32)9/h19-23,25,34H,10-17H2,1-9H3/t19?,20-,21?,22?,23?,25?,28+,29-,30+,31-,32+/m0/s1
InChIKeyOPIZHYAULJRKND-CWEDBARUSA-N
XLogP6.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate with MolForge

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Related Compounds

[(2S,4aR,4bS,6aS,8S,10aR,10bS,11S,12aS)-11-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4-dioxo-5,6,6a,8,9,10,10b,11-octahydro-4aH-naphtho[1,2-h]isochromen-8-yl] acetate
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[(6aR,6bS,8aR,14R,14bS)-14-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 58503117
[(1R,4R,5R,8S,10S,13R,14S,17R,18S,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 51722329
[(1S,4R,5R,8S,10S,13R,14R,17S,18R,19R)-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98657101
methyl (1S,3S,5R,6S,9S,11R,14R,15S,18S,21R,23R)-9-acetyloxy-6,10,10,14,15,18,21-heptamethyl-4-oxo-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosane-21-carboxylate
CID 22213327
[(1S,2R,5R,7S,10R,11R,15S,17R,21R,22R)-21-hydroxy-1,2,6,6,10,17,22-heptamethyl-18-oxo-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.017,20]tetracos-13-en-7-yl] acetate
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[(4aR,6aR,6aR,6bR,8aR,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-13-oxo-1,2,3,4a,5,6,6a,7,8,9,10,11,12,12a,14,14a-hexadecahydropicen-3-yl] acetate
CID 22215285
[(1R,4R,5R,8S,10S,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 98134378
[(1R,4R,5R,8S,10R,13R,14R,17R,18R,19S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
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(14-hydroperoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl) acetate
CID 76806424
[(3S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
CID 51398128
[(3S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate?
The IUPAC name of [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate (CID 58503103) is [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate.
What is the SMILES notation for [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate?
The canonical SMILES for [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(O)C(=O)[C@]24OC5C2[C@](C)(CCC5(C)C)CC[C@@]34C)C1(C)C.
What is the InChIKey of [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate?
The InChIKey is OPIZHYAULJRKND-CWEDBARUSA-N. The full InChI is InChI=1S/C32H50O5/c1-18(33)36-20-11-12-29(7)19(27(20,4)5)10-13-30(8)22(29)21(34)24(35)32-23-25(37-32)26(2,3)14-15-28(23,6)16-17-31(30,32)9/h19-23,25,34H,10-17H2,1-9H3/t19?,20-,21?,22?,23?,25?,28+,29-,30+,31-,32+/m0/s1.
What are the key properties of [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate?
[(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate has a molecular weight of 514.75 g/mol, XLogP of 6.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5S,8S,13R,14S,17R)-3-hydroxy-5,9,9,13,14,17,20,20-octamethyl-2-oxo-22-oxahexacyclo[15.5.1.01,14.04,13.05,10.021,23]tricosan-8-yl] acetate is sourced from PubChem (CID 58503103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).