(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione

C33H34O10 — CID 163083761

IUPAC(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione
SMILESCOC1=C[C@H](OC)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1
InChIInChI=1S/C33H34O10/c1-32(38)11-17-7-16-9-21(41-4)28-26-18(6-15-8-19(40-3)10-22(42-5)25(15)30(26)37)12-33(2,39)14-23(35)43-31(28)27(16)29(36)24(17)20(34)13-32/h6-7,9-10,22,36-39H,8,11-14H2,1-5H3/t22-,32+,33+/m0/s1
InChIKeyJPRQPYPJXWCEGT-FJGOTEAHSA-N
MW590.63 g/mol
LogP4.18
Rot. Bonds3

About (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione

(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione (PubChem CID 163083761) has the molecular formula C33H34O10 and a molecular weight of 590.63 g/mol. Its IUPAC name is (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione.

Molecular Properties

Compound Name(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione
PubChem CID163083761
Molecular FormulaC33H34O10
Molecular Weight590.63 g/mol
Exact Mass590.22
IUPAC Name(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione
SMILESCOC1=C[C@H](OC)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1
InChIInChI=1S/C33H34O10/c1-32(38)11-17-7-16-9-21(41-4)28-26-18(6-15-8-19(40-3)10-22(42-5)25(15)30(26)37)12-33(2,39)14-23(35)43-31(28)27(16)29(36)24(17)20(34)13-32/h6-7,9-10,22,36-39H,8,11-14H2,1-5H3/t22-,32+,33+/m0/s1
InChIKeyJPRQPYPJXWCEGT-FJGOTEAHSA-N
XLogP4.18
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione with MolForge

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Related Compounds

(13R,23S)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4,6,8,10,18,20(25),26,28-decaene-15,21-dione
CID 100998241
3,13,19,23,26-pentahydroxy-7,29-dimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4(9),6,10,17,19,25,27-nonaene-5,8,15,21-tetrone
CID 162984155
10-(5,9-dihydroxy-2,4-dimethoxy-7-methyl-10-oxoanthracen-9-yl)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2,4(9),5,7,10,18,20(25),26,28-decaene-15,21-dione
CID 163026975
3,13,21-trihydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(29),2,4,6,8,10,17,20(25),21,23,27-undecaene-15,19,26-trione
CID 14605232
1,8-dihydroxy-3-methoxy-6-methyl-2-(1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)anthracene-9,10-dione
CID 162959174
5,10-dihydroxy-2-methoxy-7-methyl-9-[(6S)-1,6,9-trihydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl]anthracene-1,4-dione
CID 154497273
3,5,7,9-tetrahydroxy-3-methyl-6-(1,3,6,9-tetrahydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 71719515
3,4,8,9-tetrahydroxy-6-methoxy-3-methyl-7-(1,5,6,9-tetrahydroxy-3-methoxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-2,4-dihydroanthracen-1-one
CID 102147506
(4R)-4,10,11-trihydroxy-8-methoxy-4-methyl-3,5-dihydrobenzo[h][2]benzoxepin-1-one
CID 162881070
5,7,9-trimethoxy-1,3-dimethyl-5-(1,6,9-trihydroxy-6-methyl-8-oxo-5,7-dihydroanthracen-2-yl)-3,4-dihydro-1H-benzo[g]isochromen-10-one
CID 163116486
7,10-dihydroxy-5-methoxy-2-methyl-9-(2,7,10-trihydroxy-4-methoxy-7-methyl-5-oxo-6,8-dihydroanthracen-1-yl)anthracene-1,4-dione
CID 14355110
7-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8,9-tetrahydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 14186718

Frequently Asked Questions

What is the IUPAC name of (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione?
The IUPAC name of (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione (CID 163083761) is (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione.
What is the SMILES notation for (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione?
The canonical SMILES for (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione is COC1=C[C@H](OC)c2c(cc3c(c2O)-c2c(OC)cc4cc5c(c(O)c4c2OC(=O)C[C@](C)(O)C3)C(=O)C[C@](C)(O)C5)C1.
What is the InChIKey of (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione?
The InChIKey is JPRQPYPJXWCEGT-FJGOTEAHSA-N. The full InChI is InChI=1S/C33H34O10/c1-32(38)11-17-7-16-9-21(41-4)28-26-18(6-15-8-19(40-3)10-22(42-5)25(15)30(26)37)12-33(2,39)14-23(35)43-31(28)27(16)29(36)24(17)20(34)13-32/h6-7,9-10,22,36-39H,8,11-14H2,1-5H3/t22-,32+,33+/m0/s1.
What are the key properties of (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione?
(5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione has a molecular weight of 590.63 g/mol, XLogP of 4.18, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,13R,23R)-3,13,19,23-tetrahydroxy-5,7,29-trimethoxy-13,23-dimethyl-16-oxahexacyclo[15.12.0.02,11.04,9.018,27.020,25]nonacosa-1(17),2(11),3,6,9,18,20(25),26,28-nonaene-15,21-dione is sourced from PubChem (CID 163083761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).