(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione

C29H26Cl2O8 — CID 146684582

IUPAC(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
SMILESCOc1cc(O)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(C)c1Cl
InChIInChI=1S/C29H26Cl2O8/c1-11-21(17(34)10-19(39-5)24(11)30)13-8-18(38-4)25(31)14-9-20-28(2,3)15-6-12(32)7-16(33)23(15)27(36)29(20,37)26(35)22(13)14/h6-8,10,20,32-34,37H,9H2,1-5H3/t20-,29-/m1/s1
InChIKeyDZLMIXIOUIFBDM-ACSYHNTCSA-N
MW573.43 g/mol
LogP5.36
Rot. Bonds3

About (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione

(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione (PubChem CID 146684582) has the molecular formula C29H26Cl2O8 and a molecular weight of 573.43 g/mol. Its IUPAC name is (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione.

Molecular Properties

Compound Name(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
PubChem CID146684582
Molecular FormulaC29H26Cl2O8
Molecular Weight573.43 g/mol
Exact Mass572.10
IUPAC Name(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione
SMILESCOc1cc(O)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(C)c1Cl
InChIInChI=1S/C29H26Cl2O8/c1-11-21(17(34)10-19(39-5)24(11)30)13-8-18(38-4)25(31)14-9-20-28(2,3)15-6-12(32)7-16(33)23(15)27(36)29(20,37)26(35)22(13)14/h6-8,10,20,32-34,37H,9H2,1-5H3/t20-,29-/m1/s1
InChIKeyDZLMIXIOUIFBDM-ACSYHNTCSA-N
XLogP5.36
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.43
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
The IUPAC name of (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione (CID 146684582) is (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione.
What is the SMILES notation for (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
The canonical SMILES for (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione is COc1cc(O)c(-c2cc(OC)c(Cl)c3c2C(=O)[C@@]2(O)C(=O)c4c(O)cc(O)cc4C(C)(C)[C@H]2C3)c(C)c1Cl.
What is the InChIKey of (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
The InChIKey is DZLMIXIOUIFBDM-ACSYHNTCSA-N. The full InChI is InChI=1S/C29H26Cl2O8/c1-11-21(17(34)10-19(39-5)24(11)30)13-8-18(38-4)25(31)14-9-20-28(2,3)15-6-12(32)7-16(33)23(15)27(36)29(20,37)26(35)22(13)14/h6-8,10,20,32-34,37H,9H2,1-5H3/t20-,29-/m1/s1.
What are the key properties of (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione?
(5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione has a molecular weight of 573.43 g/mol, XLogP of 5.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,11aR)-10-chloro-7-(3-chloro-6-hydroxy-4-methoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione is sourced from PubChem (CID 146684582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).