prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate

C31H36O10 — CID 123169424

IUPACprop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate
SMILESC=CCOC(=O)Cc1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C
InChIInChI=1S/C31H36O10/c1-8-11-41-18(33)12-16-9-10-17-14(4)29(6)22(25(36)20(17)23(16)34)27(38)31(40)26(37)19(15(5)32)24(35)21(13(2)3)30(31,7)28(29)39/h8-10,13-14,19,21-22,28,34,39-40H,1,11-12H2,2-7H3/t14-,19?,21?,22?,28-,29+,30+,31+/m1/s1
InChIKeyBDDAFRHZXLLBLZ-QBDBVCJMSA-N
MW568.62 g/mol
LogP1.90
Rot. Bonds6

About prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate

prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate (PubChem CID 123169424) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate
PubChem CID123169424
Molecular FormulaC31H36O10
Molecular Weight568.62 g/mol
Exact Mass568.23
IUPAC Nameprop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate
SMILESC=CCOC(=O)Cc1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C
InChIInChI=1S/C31H36O10/c1-8-11-41-18(33)12-16-9-10-17-14(4)29(6)22(25(36)20(17)23(16)34)27(38)31(40)26(37)19(15(5)32)24(35)21(13(2)3)30(31,7)28(29)39/h8-10,13-14,19,21-22,28,34,39-40H,1,11-12H2,2-7H3/t14-,19?,21?,22?,28-,29+,30+,31+/m1/s1
InChIKeyBDDAFRHZXLLBLZ-QBDBVCJMSA-N
XLogP1.90
TPSA172.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate with MolForge

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Related Compounds

(4aS,5R,5aS,6R,12aR)-2-acetyl-9-(4-ethenylphenyl)-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123486214
(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-9-phenyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
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(4aS,5R,5aS,6R,12aR)-2-acetyl-9-cyclopenta-1,3-dien-1-yl-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123941244
(4aS,5R,5aS,6R,12aR)-2-acetyl-7-[(E)-5,5-dimethyl-3-oxohex-1-enyl]-5,10,12a-trihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123643548
(4aS,5R,5aS,6R,12aR)-2-acetyl-5,10,12a-trihydroxy-4a,5a-dimethyl-6-(3-phenylpropyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123581276
(4aR,5R,5aR,6S,12aR)-2-acetyl-5-(2,7-dioxooctyl)-10,12a-dihydroxy-4a,5a,6-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123272297
(4aR,5R,5aS,6S,12aR)-2-acetyl-6-(2-cyclopentylprop-2-enyl)-10,12a-dihydroxy-4a,5,5a-trimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123527137
(4aR,5aR,12aR)-2-acetyl-9-(4,4-dimethylpentyl)-10,12a-dihydroxy-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123960414
(4aR,5aR,12aR)-2-acetyl-9-[3-(4-acetylphenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123331944
(4R,4aS,5S,5aS,6R,12aS)-2-acetyl-10,12a-dihydroxy-3,4a,5,5a,6-pentamethyl-9-(4-methylphenyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,11,12-trione
CID 91036904
(4aR,5aR,12aR)-2-acetyl-9-[3-(3-acetyl-4-fluorophenyl)-2-oxopropyl]-10,12a-dihydroxy-4a,5a-dimethyl-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123336551
(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-7-[3-(3-methoxy-2-oxopropyl)phenyl]-4a,5a-dimethyl-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
CID 123281884

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate?
The IUPAC name of prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate (CID 123169424) is prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate.
What is the SMILES notation for prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate?
The canonical SMILES for prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate is C=CCOC(=O)Cc1ccc2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C.
What is the InChIKey of prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate?
The InChIKey is BDDAFRHZXLLBLZ-QBDBVCJMSA-N. The full InChI is InChI=1S/C31H36O10/c1-8-11-41-18(33)12-16-9-10-17-14(4)29(6)22(25(36)20(17)23(16)34)27(38)31(40)26(37)19(15(5)32)24(35)21(13(2)3)30(31,7)28(29)39/h8-10,13-14,19,21-22,28,34,39-40H,1,11-12H2,2-7H3/t14-,19?,21?,22?,28-,29+,30+,31+/m1/s1.
What are the key properties of prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate?
prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate has a molecular weight of 568.62 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(5R,5aS,6R,6aS,10aR)-9-acetyl-1,6,10a-trihydroxy-5,5a,6a-trimethyl-8,10,11,12-tetraoxo-7-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl]acetate is sourced from PubChem (CID 123169424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).