(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

C33H32O10 — CID 100998241

IUPAC(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
SMILESCOc1cc(OC)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC(=O)Oc1c-3c(OC)cc2cc3c(c(O)c12)C(=O)C[C@@](C)(O)C3
InChIInChI=1S/C33H32O10/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/h6-10,36-39H,11-14H2,1-5H3/t32-,33+/m0/s1
InChIKeyMJEUMYPNZRZMBF-JHOUSYSJSA-N
MW588.61 g/mol
LogP4.58
Rot. Bonds3

About (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

(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 (PubChem CID 100998241) has the molecular formula C33H32O10 and a molecular weight of 588.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100998241
Molecular FormulaC33H32O10
Molecular Weight588.61 g/mol
Exact Mass588.20
IUPAC Name(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
SMILESCOc1cc(OC)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC(=O)Oc1c-3c(OC)cc2cc3c(c(O)c12)C(=O)C[C@@](C)(O)C3
InChIInChI=1S/C33H32O10/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/h6-10,36-39H,11-14H2,1-5H3/t32-,33+/m0/s1
InChIKeyMJEUMYPNZRZMBF-JHOUSYSJSA-N
XLogP4.58
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(OC)c2c(O)c3c(cc2c1)C[C@@](C)(O)CC(=O)Oc1c-3c(OC)cc2cc3c(c(O)c12)C(=O)C[C@@](C)(O)C3.
What is the InChIKey of (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?
The InChIKey is MJEUMYPNZRZMBF-JHOUSYSJSA-N. The full InChI is InChI=1S/C33H32O10/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/h6-10,36-39H,11-14H2,1-5H3/t32-,33+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 588.61 g/mol, XLogP of 4.58, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100998241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).