(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one

C25H32O7 — CID 156583058

IUPAC(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one
SMILESC[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=C[C@H](O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3
InChIInChI=1S/C25H32O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-18,21,26-29H,8,10H2,1-5H3/t11-,15+,16+,17+,18+,21+,24+,25-/m1/s1
InChIKeyIVRPGEXHLDGDDF-LHKXSAERSA-N
MW444.52 g/mol
LogP2.64
Rot. Bonds

About (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one

(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one (PubChem CID 156583058) has the molecular formula C25H32O7 and a molecular weight of 444.52 g/mol. Its IUPAC name is (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one.

Molecular Properties

Compound Name(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one
PubChem CID156583058
Molecular FormulaC25H32O7
Molecular Weight444.52 g/mol
Exact Mass444.21
IUPAC Name(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one
SMILESC[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=C[C@H](O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3
InChIInChI=1S/C25H32O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-18,21,26-29H,8,10H2,1-5H3/t11-,15+,16+,17+,18+,21+,24+,25-/m1/s1
InChIKeyIVRPGEXHLDGDDF-LHKXSAERSA-N
XLogP2.64
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one with MolForge

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Related Compounds

5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one
CID 163109875
(1S,6R,14R,15S,17R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 102194063
2,10,15-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraene-8,19-dione
CID 163116017
(1R,6S,14R,15S,17R,20R,22S)-10,15,20-trihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-triene-8,19-dione
CID 46844355
[(1R,6S,14R,15S,17R,20R,22S)-10,15-dihydroxy-6,14,18,18,22-pentamethyl-8,19-dioxo-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10-trien-20-yl] acetate
CID 46894043
(4R)-4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 101415408
(3S,4S)-4,8-dihydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one
CID 93061334
(2R,9S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
CID 162920115
4,7,8-trihydroxy-3-methyl-3,4-dihydroisochromen-1-one
CID 133052579
11-chloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 162815906
methyl (3R,4S)-4,8-dihydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
CID 139585207
11,20,21-trichloro-10,15-dihydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3,9,11-triene-8,19-dione
CID 163111675

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one?
The IUPAC name of (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one (CID 156583058) is (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one.
What is the SMILES notation for (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one?
The canonical SMILES for (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one is C[C@H]1OC(=O)c2c(O)cc3c(c2[C@H]1O)C[C@H]1[C@@]2(C)C=C[C@H](O)C(C)(C)[C@@H]2C[C@H](O)[C@]1(C)O3.
What is the InChIKey of (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one?
The InChIKey is IVRPGEXHLDGDDF-LHKXSAERSA-N. The full InChI is InChI=1S/C25H32O7/c1-11-21(29)19-12-8-16-24(4)7-6-17(27)23(2,3)15(24)10-18(28)25(16,5)32-14(12)9-13(26)20(19)22(30)31-11/h6-7,9,11,15-18,21,26-29H,8,10H2,1-5H3/t11-,15+,16+,17+,18+,21+,24+,25-/m1/s1.
What are the key properties of (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one?
(1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one has a molecular weight of 444.52 g/mol, XLogP of 2.64, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,14R,15S,17R,19S,22S)-5,10,15,19-tetrahydroxy-6,14,18,18,22-pentamethyl-7,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-3(12),4(9),10,20-tetraen-8-one is sourced from PubChem (CID 156583058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).