(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C31H32N2O9 — CID 91059567

IUPAC(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C31H32N2O9/c1-42-22-7-4-14(13-33-8-2-3-9-33)10-16(22)15-5-6-20(34)23-17(15)11-18-24(27(23)37)28(38)31(41)19(26(18)36)12-21(35)25(29(31)39)30(32)40/h4-7,10,18-19,24-26,34,36,41H,2-3,8-9,11-13H2,1H3,(H2,32,40)/t18-,19-,24?,25?,26+,31+/m1/s1
InChIKeyUCWNMVFVOLGAOX-FDPZTGKJSA-N
MW576.60 g/mol
LogP0.57
Rot. Bonds5

About (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91059567) has the molecular formula C31H32N2O9 and a molecular weight of 576.60 g/mol. Its IUPAC name is (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91059567
Molecular FormulaC31H32N2O9
Molecular Weight576.60 g/mol
Exact Mass576.21
IUPAC Name(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESCOc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@@H]2[C@H]1O
InChIInChI=1S/C31H32N2O9/c1-42-22-7-4-14(13-33-8-2-3-9-33)10-16(22)15-5-6-20(34)23-17(15)11-18-24(27(23)37)28(38)31(41)19(26(18)36)12-21(35)25(29(31)39)30(32)40/h4-7,10,18-19,24-26,34,36,41H,2-3,8-9,11-13H2,1H3,(H2,32,40)/t18-,19-,24?,25?,26+,31+/m1/s1
InChIKeyUCWNMVFVOLGAOX-FDPZTGKJSA-N
XLogP0.57
TPSA184.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.60
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aS,5aR,12aS)-10,12a-dihydroxy-7-[2-methoxy-5-[(propan-2-ylamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91325180
(4aS,5aR,12aS)-7-[5-(diethylaminomethyl)-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91106911
(4aS,5aR,12aS)-10,12a-dihydroxy-7-(2-methoxy-5-pentylphenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91318289
(4S,4aS,5aR,12aS)-7-[2-ethyl-5-(pyrrolidin-1-ylmethyl)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91003348
7-[5-(diethylaminomethyl)-2-methoxyphenyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 85338203
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-[(methoxyamino)methyl]phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91529871
(4aS,5aR,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58632477
methyl 1-[[4-[(6aS,10aS,11aR)-8-carbamoyl-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]phenyl]methyl]piperidine-4-carboxylate
CID 91534212
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-[2-methoxy-5-(propylaminomethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91578853
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-methoxy-5-(piperidin-1-ylmethyl)phenyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54690002
(4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91104737
(4S,4aS,5aR,12aS)-4-(dimethylamino)-7-[5-[(2-fluoroethylamino)methyl]-2-methoxyphenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90894220

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91059567) is (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is COc1ccc(CN2CCCC2)cc1-c1ccc(O)c2c1C[C@@H]1C(C2=O)C(=O)[C@]2(O)C(=O)C(C(N)=O)C(=O)C[C@@H]2[C@H]1O.
What is the InChIKey of (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is UCWNMVFVOLGAOX-FDPZTGKJSA-N. The full InChI is InChI=1S/C31H32N2O9/c1-42-22-7-4-14(13-33-8-2-3-9-33)10-16(22)15-5-6-20(34)23-17(15)11-18-24(27(23)37)28(38)31(41)19(26(18)36)12-21(35)25(29(31)39)30(32)40/h4-7,10,18-19,24-26,34,36,41H,2-3,8-9,11-13H2,1H3,(H2,32,40)/t18-,19-,24?,25?,26+,31+/m1/s1.
What are the key properties of (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 576.60 g/mol, XLogP of 0.57, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91059567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).