(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione

C25H32O7 — CID 146682198

IUPAC(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione
SMILESC=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)C[C@H]1[C@]2(C)C=CC(=O)OC(C)(C)[C@H]2CC[C@@]13C
InChIInChI=1S/C25H32O7/c1-13-23(7)12-16-21(5)10-9-17(26)31-20(3,4)15(21)8-11-22(16,6)24(13)18(27)30-14(2)25(24,29)19(28)32-23/h9-10,14-16,29H,1,8,11-12H2,2-7H3/t14-,15-,16+,21-,22+,23-,24+,25-/m1/s1
InChIKeyLZBBJWOZVAEILY-HHCBSSDPSA-N
MW444.52 g/mol
LogP2.86
Rot. Bonds

About (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione

(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione (PubChem CID 146682198) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione.

Molecular Properties

Compound Name(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione
PubChem CID146682198
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione
SMILESC=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)C[C@H]1[C@]2(C)C=CC(=O)OC(C)(C)[C@H]2CC[C@@]13C
InChIInChI=1S/C25H32O7/c1-13-23(7)12-16-21(5)10-9-17(26)31-20(3,4)15(21)8-11-22(16,6)24(13)18(27)30-14(2)25(24,29)19(28)32-23/h9-10,14-16,29H,1,8,11-12H2,2-7H3/t14-,15-,16+,21-,22+,23-,24+,25-/m1/s1
InChIKeyLZBBJWOZVAEILY-HHCBSSDPSA-N
XLogP2.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione with MolForge

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Related Compounds

[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate
CID 162961630
methyl 3-[(1R,2S,5S,6S,7S,9R,11R,12R)-11-hydroxy-5-(2-hydroxypropan-2-yl)-2,6,9,12-tetramethyl-15-methylidene-10,14-dioxo-13-oxatetracyclo[7.5.1.01,11.02,7]pentadecan-6-yl]propanoate
CID 156581773
(1S,4R,10S,11S,13R,15R,17S)-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione
CID 139583690
(1R,2R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 154790943
(1S,2R,4S,7R,8S,12R,20R)-7-(furan-3-yl)-20-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15-dione
CID 90661950
(1S,4R,10S,11S,13R,15S,16R,17S,21R)-16-hydroxy-5,5,10,13,15-pentamethyl-6,19,22-trioxahexacyclo[13.7.1.01,11.04,10.013,21.017,21]tricos-8-ene-7,14,18-trione
CID 163063997
(1R,2R,4S,7R,8S,12R,18R)-7-(furan-2-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162953763
(1R,2R,4S,7S,8S,11S,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 38349717
(1R,2S,4S,7S,8S,11R,12R,18S)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
CID 162962091
[(1S,2R,5R,7R,8R,9S,12R,13R)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl] acetate
CID 155543330
13-hydroxy-4,4,8,10,14-pentamethyl-5,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione
CID 73311341
[(1S,2R,4S,7R,8S,11S,12R,18R,20S)-7-[(2R)-2-acetyloxy-5-oxo-2H-furan-3-yl]-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate
CID 162954921

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione?
The IUPAC name of (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione (CID 146682198) is (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione.
What is the SMILES notation for (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione?
The canonical SMILES for (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione is C=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)C[C@H]1[C@]2(C)C=CC(=O)OC(C)(C)[C@H]2CC[C@@]13C.
What is the InChIKey of (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione?
The InChIKey is LZBBJWOZVAEILY-HHCBSSDPSA-N. The full InChI is InChI=1S/C25H32O7/c1-13-23(7)12-16-21(5)10-9-17(26)31-20(3,4)15(21)8-11-22(16,6)24(13)18(27)30-14(2)25(24,29)19(28)32-23/h9-10,14-16,29H,1,8,11-12H2,2-7H3/t14-,15-,16+,21-,22+,23-,24+,25-/m1/s1.
What are the key properties of (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione?
(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione has a molecular weight of 444.52 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione is sourced from PubChem (CID 146682198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).