ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate

C31H36O10 — CID 16736658

IUPACethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@@H]5[C@H]6OC(=O)[C@@H](C)[C@H]6O[C@@](O1)(C(=O)C3=CC2=O)[C@@H]54
InChIInChI=1S/C31H36O10/c1-7-37-19(33)11-18-15-12-30-9-8-29(6)24-20(13(2)25(29)34)23-22(14(3)27(36)38-23)40-31(24,41-30)26(35)16(30)10-17(32)21(15)28(4,5)39-18/h10,13-14,18,20,22-24H,7-9,11-12H2,1-6H3/t13-,14-,18+,20+,22+,23+,24-,29-,30-,31-/m0/s1
InChIKeyNGRMPILGZOCJFL-KWPZRPCSSA-N
MW568.62 g/mol
LogP2.56
Rot. Bonds3

About ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate

ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate (PubChem CID 16736658) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate
PubChem CID16736658
Molecular FormulaC31H36O10
Molecular Weight568.62 g/mol
Exact Mass568.23
IUPAC Nameethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate
SMILESCCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@@H]5[C@H]6OC(=O)[C@@H](C)[C@H]6O[C@@](O1)(C(=O)C3=CC2=O)[C@@H]54
InChIInChI=1S/C31H36O10/c1-7-37-19(33)11-18-15-12-30-9-8-29(6)24-20(13(2)25(29)34)23-22(14(3)27(36)38-23)40-31(24,41-30)26(35)16(30)10-17(32)21(15)28(4,5)39-18/h10,13-14,18,20,22-24H,7-9,11-12H2,1-6H3/t13-,14-,18+,20+,22+,23+,24-,29-,30-,31-/m0/s1
InChIKeyNGRMPILGZOCJFL-KWPZRPCSSA-N
XLogP2.56
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.62
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate (CID 16736658) is ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate is CCOC(=O)C[C@H]1OC(C)(C)C2=C1C[C@]13CC[C@]4(C)C(=O)[C@@H](C)[C@@H]5[C@H]6OC(=O)[C@@H](C)[C@H]6O[C@@](O1)(C(=O)C3=CC2=O)[C@@H]54.
What is the InChIKey of ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate?
The InChIKey is NGRMPILGZOCJFL-KWPZRPCSSA-N. The full InChI is InChI=1S/C31H36O10/c1-7-37-19(33)11-18-15-12-30-9-8-29(6)24-20(13(2)25(29)34)23-22(14(3)27(36)38-23)40-31(24,41-30)26(35)16(30)10-17(32)21(15)28(4,5)39-18/h10,13-14,18,20,22-24H,7-9,11-12H2,1-6H3/t13-,14-,18+,20+,22+,23+,24-,29-,30-,31-/m0/s1.
What are the key properties of ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate?
ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate has a molecular weight of 568.62 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,4S,7R,8S,9S,11S,14S,17R,26S)-4,9,11,19,19-pentamethyl-5,10,21,24-tetraoxo-2,6,18,25-tetraoxaheptacyclo[12.10.1.11,8.03,7.014,23.016,20.011,26]hexacosa-16(20),22-dien-17-yl]acetate is sourced from PubChem (CID 16736658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).