[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate

C32H50O6 — CID 21175574

IUPAC[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@H]2[C@H]4[C@]5(CC[C@@]23C)CC[C@]4([C@](C)(O)CO)OC5=O)C1(C)C
InChIInChI=1S/C32H50O6/c1-19(34)37-23-11-12-27(4)21(26(23,2)3)10-13-29(6)22(27)9-8-20-24-31(15-14-28(20,29)5)16-17-32(24,38-25(31)35)30(7,36)18-33/h20-24,33,36H,8-18H2,1-7H3/t20-,21+,22-,23-,24-,27+,28-,29+,30+,31-,32-/m0/s1
InChIKeyDCSXSDCSDHJDLY-MMPLXSAPSA-N
MW530.75 g/mol
LogP5.42
Rot. Bonds3

About [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate

[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate (PubChem CID 21175574) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate
PubChem CID21175574
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Name[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@H]2[C@H]4[C@]5(CC[C@@]23C)CC[C@]4([C@](C)(O)CO)OC5=O)C1(C)C
InChIInChI=1S/C32H50O6/c1-19(34)37-23-11-12-27(4)21(26(23,2)3)10-13-29(6)22(27)9-8-20-24-31(15-14-28(20,29)5)16-17-32(24,38-25(31)35)30(7,36)18-33/h20-24,33,36H,8-18H2,1-7H3/t20-,21+,22-,23-,24-,27+,28-,29+,30+,31-,32-/m0/s1
InChIKeyDCSXSDCSDHJDLY-MMPLXSAPSA-N
XLogP5.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.75
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate with MolForge

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Related Compounds

[(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
[(5S,8R,9S,10R,13R,14R,17R)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 129317146
[(3R,5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70698233
[4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 75579412
[(1R,3aR,5aR,5bR,9S,11aR)-1-acetyl-3a,5a,5b,8,8,11a-hexamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 91753083
[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19S,20R,24S)-4,5,9,9,13,19,20-heptamethyl-24-(3-methyl-1,2,4,5-tetraoxaspiro[5.5]undecan-3-yl)-22-oxo-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
CID 155806018
[(1S,3aR,5aS,5bS,7aR,9S,11aS,11bS,13aS,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 99565747
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bS,13aR,13bR)-1-acetyl-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl acetate
CID 163040584
[17-[1-(5,5-dimethyloxolan-2-yl)-1-hydroxyethyl]-4,4,8,10,14-pentamethyl-16-oxo-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162885613
[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,5-dihydroxy-6-methylhept-6-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162969350
[(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
CID 98134379

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate?
The IUPAC name of [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate (CID 21175574) is [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate.
What is the SMILES notation for [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate?
The canonical SMILES for [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate is CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@H]2[C@H]4[C@]5(CC[C@@]23C)CC[C@]4([C@](C)(O)CO)OC5=O)C1(C)C.
What is the InChIKey of [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate?
The InChIKey is DCSXSDCSDHJDLY-MMPLXSAPSA-N. The full InChI is InChI=1S/C32H50O6/c1-19(34)37-23-11-12-27(4)21(26(23,2)3)10-13-29(6)22(27)9-8-20-24-31(15-14-28(20,29)5)16-17-32(24,38-25(31)35)30(7,36)18-33/h20-24,33,36H,8-18H2,1-7H3/t20-,21+,22-,23-,24-,27+,28-,29+,30+,31-,32-/m0/s1.
What are the key properties of [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate?
[(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate has a molecular weight of 530.75 g/mol, XLogP of 5.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,8S,10S,13S,14S,17S,18S,19S)-19-[(2R)-1,2-dihydroxypropan-2-yl]-4,5,9,9,13-pentamethyl-21-oxo-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosan-10-yl] acetate is sourced from PubChem (CID 21175574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).