(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

C30H48O6 — CID 171119395

IUPAC(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)[C@H](O)C[C@H](O)C(CO)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1
InChIInChI=1S/C30H48O6/c1-24(2)10-12-28-13-11-26(4)25(3)8-6-19-27(5,21(33)14-22(34)29(19,16-31)17-32)18(25)7-9-30(26,20(28)15-24)36-23(28)35/h18-22,31-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,25+,26-,27+,28-,30-/m0/s1
InChIKeyUXIGWKBPPYIROL-GZRNYYDCSA-N
MW504.71 g/mol
LogP3.82
Rot. Bonds2

About (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one

(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one (PubChem CID 171119395) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one.

Molecular Properties

Compound Name(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
PubChem CID171119395
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)[C@H](O)C[C@H](O)C(CO)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1
InChIInChI=1S/C30H48O6/c1-24(2)10-12-28-13-11-26(4)25(3)8-6-19-27(5,21(33)14-22(34)29(19,16-31)17-32)18(25)7-9-30(26,20(28)15-24)36-23(28)35/h18-22,31-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,25+,26-,27+,28-,30-/m0/s1
InChIKeyUXIGWKBPPYIROL-GZRNYYDCSA-N
XLogP3.82
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one with MolForge

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Related Compounds

(1S,4S,5R,8R,9R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 171119394
3-[(1S,4S,5R,8S,9S,10R,14R)-4,5,9,16,16-pentamethyl-19-oxo-8-prop-1-en-2-yl-20-oxapentacyclo[11.5.2.01,14.04,13.05,10]icosan-9-yl]propanenitrile
CID 169409040
(1S,4S,5R,13R,16S,17S)-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione triiodide
CID 161238714
10-hydroxy-9-(hydroxymethyl)-4,5,9,13-tetramethyl-19-propan-2-yl-23-oxahexacyclo[15.4.2.01,18.04,17.05,14.08,13]tricosan-22-one
CID 162982497
(1R,3S,4R,4aR,6aR,6bS,8aR,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-1,3-diol
CID 102239528
(1S,4S,5R,8R,10S,13R,14R,16S,17S,18R)-10-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one
CID 71573687
9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,10-diol
CID 14865424
3,5-dihydroxy-6-[(16-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
CID 85246318
(6bS)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-3,6a,13-triol;ethane
CID 143880885
[(Z)-[(1S,4S,5R,8R,13R,14R,16S,17S,18R)-16-bromo-4,5,9,9,13,20,20-heptamethyl-23-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-ylidene]amino] (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetate
CID 124764831
(1S,2S,4S,5R,6S,9S,10R,11R,14R,15S,18S,23S)-9-hydroxy-10-(hydroxymethyl)-6,10,14,15-tetramethyl-21-methylidene-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
CID 131850199
(1S,4S,5R,8R,11E,13R,14R,16R,17S,18R)-11-[(4-bromophenyl)methylidene]-16-fluoro-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-10,23-dione
CID 155533539

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The IUPAC name of (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one (CID 171119395) is (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one.
What is the SMILES notation for (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The canonical SMILES for (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](CC[C@@H]5[C@@]6(C)[C@H](O)C[C@H](O)C(CO)(CO)[C@@H]6CC[C@]54C)(OC2=O)[C@@H]3C1.
What is the InChIKey of (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
The InChIKey is UXIGWKBPPYIROL-GZRNYYDCSA-N. The full InChI is InChI=1S/C30H48O6/c1-24(2)10-12-28-13-11-26(4)25(3)8-6-19-27(5,21(33)14-22(34)29(19,16-31)17-32)18(25)7-9-30(26,20(28)15-24)36-23(28)35/h18-22,31-34H,6-17H2,1-5H3/t18-,19+,20+,21+,22-,25+,26-,27+,28-,30-/m0/s1.
What are the key properties of (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one?
(1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one has a molecular weight of 504.71 g/mol, XLogP of 3.82, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,10S,12R,13R,14S,17S,18R)-10,12-dihydroxy-9,9-bis(hydroxymethyl)-4,5,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-23-one is sourced from PubChem (CID 171119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).