prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate

C73H110N12O15 — CID 176832336

About prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate

prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate (PubChem CID 176832336) has the molecular formula C73H110N12O15 and a molecular weight of 1395.75 g/mol. Its IUPAC name is prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate
• PubChem CID: 176832336
• Molecular Formula: C73H110N12O15
• Molecular Weight: 1395.75 g/mol
• Exact Mass: 1394.82
• IUPAC Name: prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate
• SMILES: C=CCOC(=O)CC[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N2CCC=CC(C2=O)N(C)C(=O)CN(C)C(=O)C([C@@H](C)CC)NC(=O)C(CC2CCCC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2C[C@@H](OCC)CN2C1=O
• InChI: InChI=1S/C73H110N12O15/c1-14-38-100-61(89)34-33-52-66(92)85-43-51(99-16-3)41-55(85)65(91)76-73(35-23-36-73)72(98)83(13)63(50-26-19-20-27-50)71(97)82(12)56(67(93)77(6)7)42-59(87)81(11)54(39-48-24-17-18-25-48)64(90)75-62(47(5)15-2)70(96)79(9)45-60(88)80(10)53-28-21-22-37-84(69(53)95)57(40-49-31-29-46(4)30-32-49)68(94)78(8)44-58(86)74-52/h14,21,28-32,47-48,50-57,62-63H,1,15-20,22-27,33-45H2,2-13H3,(H,74,86)(H,75,90)(H,76,91)/t47-,51+,52-,53?,54?,55-,56-,57-,62?,63-/m0/s1
• InChIKey: DKRIZLUPDOSONJ-FVXNMHJSSA-N
• XLogP: 2.75
• TPSA: 305.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1395.75
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate?

The IUPAC name of prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate (CID 176832336) is prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate.

What is the SMILES notation for prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate?

The canonical SMILES for prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate is C=CCOC(=O)CC[C@@H]1NC(=O)CN(C)C(=O)[C@H](Cc2ccc(C)cc2)N2CCC=CC(C2=O)N(C)C(=O)CN(C)C(=O)C([C@@H](C)CC)NC(=O)C(CC2CCCC2)N(C)C(=O)C[C@@H](C(=O)N(C)C)N(C)C(=O)[C@H](C2CCCC2)N(C)C(=O)C2(CCC2)NC(=O)[C@@H]2C[C@@H](OCC)CN2C1=O.

What is the InChIKey of prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate?

The InChIKey is DKRIZLUPDOSONJ-FVXNMHJSSA-N. The full InChI is InChI=1S/C73H110N12O15/c1-14-38-100-61(89)34-33-52-66(92)85-43-51(99-16-3)41-55(85)65(91)76-73(35-23-36-73)72(98)83(13)63(50-26-19-20-27-50)71(97)82(12)56(67(93)77(6)7)42-59(87)81(11)54(39-48-24-17-18-25-48)64(90)75-62(47(5)15-2)70(96)79(9)45-60(88)80(10)53-28-21-22-37-84(69(53)95)57(40-49-31-29-46(4)30-32-49)68(94)78(8)44-58(86)74-52/h14,21,28-32,47-48,50-57,62-63H,1,15-20,22-27,33-45H2,2-13H3,(H,74,86)(H,75,90)(H,76,91)/t47-,51+,52-,53?,54?,55-,56-,57-,62?,63-/m0/s1.

What are the key properties of prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate?

prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate has a molecular weight of 1395.75 g/mol, XLogP of 2.75, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[(2S,8S,12R,14S,20S,23S)-30-[(2S)-butan-2-yl]-20-cyclopentyl-27-(cyclopentylmethyl)-23-(dimethylcarbamoyl)-12-ethoxy-4,19,22,26,32,35-hexamethyl-2-[(4-methylphenyl)methyl]-3,6,9,15,18,21,25,28,31,34,41-undecaoxospiro[1,4,7,10,16,19,22,26,29,32,35-undecazatricyclo[34.4.1.010,14]hentetracont-37-ene-17,1'-cyclobutane]-8-yl]propanoate is sourced from PubChem (CID 176832336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).