[(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

C40H62O8 — CID 155806018

IUPAC[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C)[C@@]6(C)OC(=O)[C@]5(CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)C[C@@H]6C1(C)OOC2(CCCCC2)OO1
InChIInChI=1S/C40H62O8/c1-24-31-26-13-14-28-34(5)19-16-30(43-25(2)41)33(3,4)27(34)15-20-36(28,7)35(26,6)21-22-39(31)23-29(37(24,8)44-32(39)42)38(9)45-47-40(48-46-38)17-11-10-12-18-40/h24,26-31H,10-23H2,1-9H3/t24-,26+,27-,28+,29-,30-,31+,34-,35+,36+,37+,39+/m0/s1
InChIKeyNVFZXCVTPGWTQA-BMCIIRBOSA-N
MW670.93 g/mol
LogP8.85
Rot. Bonds2

About [(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

[(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 (PubChem CID 155806018) has the molecular formula C40H62O8 and a molecular weight of 670.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155806018
Molecular FormulaC40H62O8
Molecular Weight670.93 g/mol
Exact Mass670.44
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C)[C@@]6(C)OC(=O)[C@]5(CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)C[C@@H]6C1(C)OOC2(CCCCC2)OO1
InChIInChI=1S/C40H62O8/c1-24-31-26-13-14-28-34(5)19-16-30(43-25(2)41)33(3,4)27(34)15-20-36(28,7)35(26,6)21-22-39(31)23-29(37(24,8)44-32(39)42)38(9)45-47-40(48-46-38)17-11-10-12-18-40/h24,26-31H,10-23H2,1-9H3/t24-,26+,27-,28+,29-,30-,31+,34-,35+,36+,37+,39+/m0/s1
InChIKeyNVFZXCVTPGWTQA-BMCIIRBOSA-N
XLogP8.85
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.93
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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
[(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
[(3S,4aR,6aR,6aR,6bR,8aR,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-9-oxo-1,2,3,4a,5,6,6a,7,8,12,12a,13,14,14a-tetradecahydropicen-3-yl] acetate
CID 10696183
[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
[(3R,4aR,6aS,6aR,6bR,8aS,12R,12aR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-yl] acetate
CID 162971155
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]chrysene-1,3a-dicarboxylic acid
CID 123962773
[(5aR)-1,5a,5b,8,8,11a-hexamethyl-3a-[(E)-prop-1-enyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 70997354
[11-(chloromethyl)-9-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CID 162901061

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H](C)[C@@]6(C)OC(=O)[C@]5(CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C)C[C@@H]6C1(C)OOC2(CCCCC2)OO1.
What is the InChIKey of [(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?
The InChIKey is NVFZXCVTPGWTQA-BMCIIRBOSA-N. The full InChI is InChI=1S/C40H62O8/c1-24-31-26-13-14-28-34(5)19-16-30(43-25(2)41)33(3,4)27(34)15-20-36(28,7)35(26,6)21-22-39(31)23-29(37(24,8)44-32(39)42)38(9)45-47-40(48-46-38)17-11-10-12-18-40/h24,26-31H,10-23H2,1-9H3/t24-,26+,27-,28+,29-,30-,31+,34-,35+,36+,37+,39+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 670.93 g/mol, XLogP of 8.85, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155806018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).