S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate

C30H39NO9S — CID 140505736

About S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate

S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate (PubChem CID 140505736) has the molecular formula C30H39NO9S and a molecular weight of 589.71 g/mol. Its IUPAC name is S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate.

Molecular Properties

• Compound Name: S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate
• PubChem CID: 140505736
• Molecular Formula: C30H39NO9S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.23
• IUPAC Name: S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate
• SMILES: CCSC(=O)/C=C/c1ccc2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C
• InChI: InChI=1S/C30H39NO9S/c1-7-41-16(32)11-9-14-8-10-15-13(4)28(5)20(22(34)17(15)21(14)33)25(37)30(40)24(36)18(26(31)38)23(35)19(12(2)3)29(30,6)27(28)39/h8-13,18-20,23,25,27,33,35,37,39-40H,7H2,1-6H3,(H2,31,38)/b11-9+/t13-,18-,19+,20-,23?,25?,27-,28+,29+,30+/m1/s1
• InChIKey: XWCGUONRJFRSRA-GPEBJVEQSA-N
• XLogP: 1.40
• TPSA: 195.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate?

The IUPAC name of S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate (CID 140505736) is S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate.

What is the SMILES notation for S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate?

The canonical SMILES for S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate is CCSC(=O)/C=C/c1ccc2c(c1O)C(=O)[C@@H]1C(O)[C@@]3(O)C(=O)[C@H](C(N)=O)C(O)[C@H](C(C)C)[C@@]3(C)[C@H](O)[C@@]1(C)[C@@H]2C.

What is the InChIKey of S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate?

The InChIKey is XWCGUONRJFRSRA-GPEBJVEQSA-N. The full InChI is InChI=1S/C30H39NO9S/c1-7-41-16(32)11-9-14-8-10-15-13(4)28(5)20(22(34)17(15)21(14)33)25(37)30(40)24(36)18(26(31)38)23(35)19(12(2)3)29(30,6)27(28)39/h8-13,18-20,23,25,27,33,35,37,39-40H,7H2,1-6H3,(H2,31,38)/b11-9+/t13-,18-,19+,20-,23?,25?,27-,28+,29+,30+/m1/s1.

What are the key properties of S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate?

S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate has a molecular weight of 589.71 g/mol, XLogP of 1.40, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-ethyl (E)-3-[(5R,5aS,6R,6aS,7R,9R,10aR,11aS)-9-carbamoyl-1,6,8,10a,11-pentahydroxy-5,5a,6a-trimethyl-10,12-dioxo-7-propan-2-yl-6,7,8,9,11,11a-hexahydro-5H-tetracen-2-yl]prop-2-enethioate is sourced from PubChem (CID 140505736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).