prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

C44H50FNO6 — CID 162644284

IUPACprop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C[C@@H](c5c[nH]c6cc(F)ccc56)c5c(cc(OC(C)=O)c(OC(C)=O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C44H50FNO6/c1-10-19-50-39(49)41(6)14-13-40(5)15-17-43(8)35-21-30(31-24-46-33-20-28(45)11-12-29(31)33)37-25(2)38(52-27(4)48)34(51-26(3)47)22-32(37)42(35,7)16-18-44(43,9)36(40)23-41/h1,11-12,20-22,24,30,36,46H,13-19,23H2,2-9H3/t30-,36+,40+,41+,42-,43+,44-/m0/s1
InChIKeyZNMYIIVWVYHWER-PYQOCKIPSA-N
MW707.88 g/mol
LogP9.38
Rot. Bonds5

About prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate

prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate (PubChem CID 162644284) has the molecular formula C44H50FNO6 and a molecular weight of 707.88 g/mol. Its IUPAC name is prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
PubChem CID162644284
Molecular FormulaC44H50FNO6
Molecular Weight707.88 g/mol
Exact Mass707.36
IUPAC Nameprop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate
SMILESC#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C[C@@H](c5c[nH]c6cc(F)ccc56)c5c(cc(OC(C)=O)c(OC(C)=O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIInChI=1S/C44H50FNO6/c1-10-19-50-39(49)41(6)14-13-40(5)15-17-43(8)35-21-30(31-24-46-33-20-28(45)11-12-29(31)33)37-25(2)38(52-27(4)48)34(51-26(3)47)22-32(37)42(35,7)16-18-44(43,9)36(40)23-41/h1,11-12,20-22,24,30,36,46H,13-19,23H2,2-9H3/t30-,36+,40+,41+,42-,43+,44-/m0/s1
InChIKeyZNMYIIVWVYHWER-PYQOCKIPSA-N
XLogP9.38
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
The IUPAC name of prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate (CID 162644284) is prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate.
What is the SMILES notation for prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
The canonical SMILES for prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate is C#CCOC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=C[C@@H](c5c[nH]c6cc(F)ccc56)c5c(cc(OC(C)=O)c(OC(C)=O)c5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1.
What is the InChIKey of prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
The InChIKey is ZNMYIIVWVYHWER-PYQOCKIPSA-N. The full InChI is InChI=1S/C44H50FNO6/c1-10-19-50-39(49)41(6)14-13-40(5)15-17-43(8)35-21-30(31-24-46-33-20-28(45)11-12-29(31)33)37-25(2)38(52-27(4)48)34(51-26(3)47)22-32(37)42(35,7)16-18-44(43,9)36(40)23-41/h1,11-12,20-22,24,30,36,46H,13-19,23H2,2-9H3/t30-,36+,40+,41+,42-,43+,44-/m0/s1.
What are the key properties of prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate?
prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate has a molecular weight of 707.88 g/mol, XLogP of 9.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl (2R,4aS,6aR,6aS,8R,14aS,14bR)-10,11-diacetyloxy-8-(6-fluoro-1H-indol-3-yl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylate is sourced from PubChem (CID 162644284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).