(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione

C23H22O8 — CID 118909258

IUPAC(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
SMILESCC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)C1=C(C3=O)C2OC(C)C3(O)C(O)C123
InChIInChI=1S/C23H22O8/c1-7(24)4-11-5-10-6-12-14(18(26)13(10)8(2)30-11)19(27)16-15(17(12)25)20-22(16)21(28)23(22,29)9(3)31-20/h6,8-9,11,20-21,26,28-29H,4-5H2,1-3H3/t8-,9?,11-,20?,21?,22?,23?/m0/s1
InChIKeyMXHBTCNFQQKASP-NYABYRHRSA-N
MW426.42 g/mol
LogP0.94
Rot. Bonds2

About (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione

(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione (PubChem CID 118909258) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione.

Molecular Properties

Compound Name(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
PubChem CID118909258
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
SMILESCC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)C1=C(C3=O)C2OC(C)C3(O)C(O)C123
InChIInChI=1S/C23H22O8/c1-7(24)4-11-5-10-6-12-14(18(26)13(10)8(2)30-11)19(27)16-15(17(12)25)20-22(16)21(28)23(22,29)9(3)31-20/h6,8-9,11,20-21,26,28-29H,4-5H2,1-3H3/t8-,9?,11-,20?,21?,22?,23?/m0/s1
InChIKeyMXHBTCNFQQKASP-NYABYRHRSA-N
XLogP0.94
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione with MolForge

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Related Compounds

2-(2,5,6,11-tetrahydroxy-7,18-dimethyl-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl)acetic acid
CID 137071581
methyl 2-[(13S,19S,24S,26R)-1-acetyloxy-5,15,22-trihydroxy-13,24-dimethyl-3,9,17,20-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.021,30.023,28]hentriaconta-2(18),4,6(14),15,21(30),22,28-heptaen-26-yl]acetate
CID 163005117
2-[(1S,9S,10S,16R,18R)-1,5,10,12,19-pentahydroxy-7,18-dimethyl-3,14-dioxo-8,17-dioxapentacyclo[14.2.2.02,15.04,13.06,11]icosa-2(15),4,6(11),12-tetraen-9-yl]acetic acid
CID 163052840
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
(3R)-4-[(6R,8S,13S)-1-acetyloxy-10,15,20,22-tetrahydroxy-6-(2-methoxy-2-oxoethyl)-8-methyl-12,17,18-trioxo-7-oxahexacyclo[11.10.1.02,11.04,9.014,23.016,21]tetracosa-2(11),3,9,14(23),15,19,21-heptaen-19-yl]-3-hydroxybutanoic acid
CID 163059556
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
methyl 2-[(7S,11S,13S,24R,26S)-19-acetyloxy-3,17,28-trihydroxy-13,26-dimethyl-5,9,15,30-tetraoxo-8,12,25-trioxaoctacyclo[17.11.1.02,18.04,16.06,14.07,11.020,29.022,27]hentriaconta-2(18),3,6(14),16,20(29),21,27-heptaen-24-yl]acetate
CID 10484629
2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 23250201
methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 101349810
(19S)-5,15,19,22-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 146157893
(1S,7S,11S,13S)-5,15,19,23-tetrahydroxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),4,6(14),15-tetraene-3,9,17-trione
CID 118500705
2-[2,6,11-trihydroxy-7-methyl-5-(6-methyloxan-2-yl)oxy-13,20-dioxo-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1,3(10),11,14(19)-tetraen-16-yl]acetic acid
CID 137160047

Frequently Asked Questions

What is the IUPAC name of (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione?
The IUPAC name of (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione (CID 118909258) is (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione.
What is the SMILES notation for (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione?
The canonical SMILES for (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione is CC(=O)C[C@H]1Cc2cc3c(c(O)c2[C@H](C)O1)C(=O)C1=C(C3=O)C2OC(C)C3(O)C(O)C123.
What is the InChIKey of (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione?
The InChIKey is MXHBTCNFQQKASP-NYABYRHRSA-N. The full InChI is InChI=1S/C23H22O8/c1-7(24)4-11-5-10-6-12-14(18(26)13(10)8(2)30-11)19(27)16-15(17(12)25)20-22(16)21(28)23(22,29)9(3)31-20/h6,8-9,11,20-21,26,28-29H,4-5H2,1-3H3/t8-,9?,11-,20?,21?,22?,23?/m0/s1.
What are the key properties of (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione?
(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione has a molecular weight of 426.42 g/mol, XLogP of 0.94, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione is sourced from PubChem (CID 118909258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).