(4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide

C72H102ClIN4O7 — CID 159598185

About (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide

(4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide (PubChem CID 159598185) has the molecular formula C72H102ClIN4O7 and a molecular weight of 1297.99 g/mol. Its IUPAC name is (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide.

Molecular Properties

• Compound Name: (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide
• PubChem CID: 159598185
• Molecular Formula: C72H102ClIN4O7
• Molecular Weight: 1297.99 g/mol
• Exact Mass: 1296.65
• IUPAC Name: (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide
• SMILES: C.C.C#C[C@]12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.CC(C)(C)OC(=O)NCCC#C[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.Cl.I.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CCCN)CC[C@H]2C(C)(C)C1=O
• InChI: InChI=1S/C26H39NO3.C23H23N3O2.C21H30O2.2CH4.ClH.HI/c1-23(2,3)30-22(29)27-18-10-9-15-26-14-8-7-11-20(26)25(6)16-13-21(28)24(4,5)19(25)12-17-26;1-21(2)18-7-9-23(8-5-6-10-24)12-15(14-25)17(27)11-19(23)22(18,3)13-16(26-4)20(21)28;1-5-20-10-7-6-8-17(20)19(4)12-13-21(22-14-15-23-21)18(2,3)16(19)9-11-20;;;;/h11,19H,7-8,10,12-14,16-18H2,1-6H3,(H,27,29);11-13,18H,6-7,9-10,24H2,1-3H3;1,8,16H,6-7,9-15H2,2-4H3;2*1H4;2*1H/t19-,25-,26-;18-,22-,23-;16-,19-,20+;;;;/m000..../s1
• InChIKey: KEQGYVNYGBFGQI-KCOOCVHTSA-N
• XLogP: 15.93
• TPSA: 162.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1297.99
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide?

The IUPAC name of (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide (CID 159598185) is (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide.

What is the SMILES notation for (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide?

The canonical SMILES for (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide is C.C.C#C[C@]12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.CC(C)(C)OC(=O)NCCC#C[C@]12CCCC=C1[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC2.Cl.I.[C-]#[N+]C1=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#CCCN)CC[C@H]2C(C)(C)C1=O.

What is the InChIKey of (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide?

The InChIKey is KEQGYVNYGBFGQI-KCOOCVHTSA-N. The full InChI is InChI=1S/C26H39NO3.C23H23N3O2.C21H30O2.2CH4.ClH.HI/c1-23(2,3)30-22(29)27-18-10-9-15-26-14-8-7-11-20(26)25(6)16-13-21(28)24(4,5)19(25)12-17-26;1-21(2)18-7-9-23(8-5-6-10-24)12-15(14-25)17(27)11-19(23)22(18,3)13-16(26-4)20(21)28;1-5-20-10-7-6-8-17(20)19(4)12-13-21(22-14-15-23-21)18(2,3)16(19)9-11-20;;;;/h11,19H,7-8,10,12-14,16-18H2,1-6H3,(H,27,29);11-13,18H,6-7,9-10,24H2,1-3H3;1,8,16H,6-7,9-15H2,2-4H3;2*1H4;2*1H/t19-,25-,26-;18-,22-,23-;16-,19-,20+;;;;/m000..../s1.

What are the key properties of (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide?

(4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide has a molecular weight of 1297.99 g/mol, XLogP of 15.93, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4bR,8aR,10aS)-10a-(4-aminobut-1-ynyl)-6-isocyano-4b,8,8-trimethyl-3,7-dioxo-9,10-dihydro-8aH-phenanthrene-2-carbonitrile;(4bS,8aR,10aR)-10a-ethynyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane];tert-butyl N-[4-[(4aS,8aR,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]but-3-ynyl]carbamate;methane;hydrochloride;hydroiodide is sourced from PubChem (CID 159598185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).