(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid

C32H42O5 — CID 129067073

IUPAC(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid
SMILESCc1c2c(cc3c1C(=O)C=C1[C@@]3(C)CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]13C)OC(C)(C)O2
InChIInChI=1S/C32H42O5/c1-18-24-19(15-21-25(18)37-27(2,3)36-21)30(6)12-14-32(8)23-17-29(5,26(34)35)10-9-28(23,4)11-13-31(32,7)22(30)16-20(24)33/h15-16,23H,9-14,17H2,1-8H3,(H,34,35)/t23-,28-,29-,30+,31-,32+/m1/s1
InChIKeyOTPWJSCJZYZKIY-YZIWXIRQSA-N
MW506.68 g/mol
LogP7.38
Rot. Bonds1

About (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid

(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid (PubChem CID 129067073) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid.

Molecular Properties

Compound Name(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid
PubChem CID129067073
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Name(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid
SMILESCc1c2c(cc3c1C(=O)C=C1[C@@]3(C)CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]13C)OC(C)(C)O2
InChIInChI=1S/C32H42O5/c1-18-24-19(15-21-25(18)37-27(2,3)36-21)30(6)12-14-32(8)23-17-29(5,26(34)35)10-9-28(23,4)11-13-31(32,7)22(30)16-20(24)33/h15-16,23H,9-14,17H2,1-8H3,(H,34,35)/t23-,28-,29-,30+,31-,32+/m1/s1
InChIKeyOTPWJSCJZYZKIY-YZIWXIRQSA-N
XLogP7.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4aS,6aR,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid;oxolane
CID 161251142
methyl (1S,6R,9S,10R,12R,15S,18S,26S,27R,30S)-6,9,12,15,18,23,27,32-octamethyl-21-oxo-30-prop-1-en-2-yl-2,25-dioxaoctacyclo[24.5.3.01,26.03,24.05,22.06,19.09,18.010,15]tetratriaconta-3(24),4,19,22,32-pentaene-12-carboxylate
CID 163037644
(2R,4aS,6aR,6aS,14aS,14bR)-14a-ethyl-10,11-dihydroxy-2,4a,6a,6a,9-pentamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 146609688
methyl (3R,8S,11S,14S,16R,17S,20R,24R,29R,32S,33R,35S,38S,41S)-14-formyl-24-hydroxy-14-(methoxymethyl)-3,8,11,17,20,29,32,35,38,41,46-undecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,42,45-heptaene-35-carboxylate
CID 102086093
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 10411574
methyl (2S,4aS,6aS,6aR,14aS,14bS)-11-[[(4S,6aR,6bS,8aR,11S,12aS,14aR)-11-methoxycarbonyl-4,6a,6b,8a,11,14a-hexamethyl-2,3-dioxo-7,8,9,10,12,12a,13,14-octahydropicen-4-yl]oxy]-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-8-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 162979215
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
(2R,4aS,6aS,6aS,14aS,14bR)-10,11-dimethoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 155561647
(2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-dihydroxy-8-[(1S)-1-hydroxyethyl]-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 162934494
sodium (6aS,6bS,8aS,11R,12aR,14aR)-11-carboxy-2,3-dihydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydro-5H-picene-5-sulfonate
CID 42630195
(2R,4aS,6aR,6aS,14aS,14bR)-8-acetylsulfanyl-10-hydroxy-11-methoxy-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
CID 145301075
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid;(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide;N-methylmethanamine;hydrochloride
CID 158354174

Frequently Asked Questions

What is the IUPAC name of (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid?
The IUPAC name of (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid (CID 129067073) is (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid.
What is the SMILES notation for (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid?
The canonical SMILES for (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid is Cc1c2c(cc3c1C(=O)C=C1[C@@]3(C)CC[C@@]3(C)[C@@H]4C[C@](C)(C(=O)O)CC[C@]4(C)CC[C@]13C)OC(C)(C)O2.
What is the InChIKey of (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid?
The InChIKey is OTPWJSCJZYZKIY-YZIWXIRQSA-N. The full InChI is InChI=1S/C32H42O5/c1-18-24-19(15-21-25(18)37-27(2,3)36-21)30(6)12-14-32(8)23-17-29(5,26(34)35)10-9-28(23,4)11-13-31(32,7)22(30)16-20(24)33/h15-16,23H,9-14,17H2,1-8H3,(H,34,35)/t23-,28-,29-,30+,31-,32+/m1/s1.
What are the key properties of (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid?
(2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid has a molecular weight of 506.68 g/mol, XLogP of 7.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8R,10R,11S,14R)-2,5,8,11,14,19,19,22-octamethyl-24-oxo-18,20-dioxahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-1(25),15,17(21),22-tetraene-8-carboxylic acid is sourced from PubChem (CID 129067073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).