ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C70H106N6O4 — CID 167659667

IUPACethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC.C.C#Cc1ccccc1.COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(N=[N+]=[N-])CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(n4cc(-c5ccccc5)nn4)CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C34H49N3O2.C26H43N3O2.C8H6.2CH4/c1-22-15-17-33(3)25(19-22)20-30(37-21-29(35-36-37)24-9-7-6-8-10-24)32-27-13-12-26(23(2)11-14-31(38)39-5)34(27,4)18-16-28(32)33;1-16-10-12-25(3)18(14-16)15-22(28-29-27)24-20-8-7-19(17(2)6-9-23(30)31-5)26(20,4)13-11-21(24)25;1-2-8-6-4-3-5-7-8;;/h6-10,21-23,25-28,30,32H,11-20H2,1-5H3;16-22,24H,6-15H2,1-5H3;1,3-7H;2*1H4/t22-,23-,25?,26-,27?,28?,30?,32?,33+,34-;16-,17-,18?,19-,20?,21?,22?,24?,25+,26-;;;/m11.../s1
InChIKeyRTTZQCGUPCAWTE-SSBXMIGPSA-N
MW1095.66 g/mol
LogP18.08
Rot. Bonds11

About ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 167659667) has the molecular formula C70H106N6O4 and a molecular weight of 1095.66 g/mol. Its IUPAC name is ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

Compound Nameethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
PubChem CID167659667
Molecular FormulaC70H106N6O4
Molecular Weight1095.66 g/mol
Exact Mass1094.83
IUPAC Nameethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
SMILESC.C.C#Cc1ccccc1.COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(N=[N+]=[N-])CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(n4cc(-c5ccccc5)nn4)CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C34H49N3O2.C26H43N3O2.C8H6.2CH4/c1-22-15-17-33(3)25(19-22)20-30(37-21-29(35-36-37)24-9-7-6-8-10-24)32-27-13-12-26(23(2)11-14-31(38)39-5)34(27,4)18-16-28(32)33;1-16-10-12-25(3)18(14-16)15-22(28-29-27)24-20-8-7-19(17(2)6-9-23(30)31-5)26(20,4)13-11-21(24)25;1-2-8-6-4-3-5-7-8;;/h6-10,21-23,25-28,30,32H,11-20H2,1-5H3;16-22,24H,6-15H2,1-5H3;1,3-7H;2*1H4/t22-,23-,25?,26-,27?,28?,30?,32?,33+,34-;16-,17-,18?,19-,20?,21?,22?,24?,25+,26-;;;/m11.../s1
InChIKeyRTTZQCGUPCAWTE-SSBXMIGPSA-N
XLogP18.08
TPSA132.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.66
LogP ≤ 518.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate with MolForge

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Related Compounds

methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 159955186
methyl 4-[7-(hydroxymethylamino)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 163720854
methyl (4R)-4-[(3R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-3-[4-[[(3R,7S,8R,9S,10S,13S,14S,17R)-7-hydroxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxymethyl]triazol-1-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 168845524
methyl (4R)-4-[(3R,5S,10S,13R)-3,10,13-trimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 59799027
methyl (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 13229461
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134298206
methyl 4-[(10S,13R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146158549
methyl (4R)-4-[(3R,6S,10R,13R)-6-hydroxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158313933
methyl (4R)-4-[(3R,5R,10S,13R,17R)-3-[4-(benzylamino)butylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 161422343
methyl (4R)-4-[(7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 170987639
methyl (4R)-4-[(3R,5S,7R,10S,11S,13R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-11-(4-pyridin-2-yltriazol-1-yl)-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 122647263
(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-7-methoxy-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-pyrrolidin-1-ylpentan-1-one
CID 162186279

Frequently Asked Questions

What is the IUPAC name of ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The IUPAC name of ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 167659667) is ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
What is the SMILES notation for ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The canonical SMILES for ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C.C.C#Cc1ccccc1.COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(N=[N+]=[N-])CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.COC(=O)CC[C@@H](C)[C@H]1CCC2C3C(n4cc(-c5ccccc5)nn4)CC4C[C@H](C)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
The InChIKey is RTTZQCGUPCAWTE-SSBXMIGPSA-N. The full InChI is InChI=1S/C34H49N3O2.C26H43N3O2.C8H6.2CH4/c1-22-15-17-33(3)25(19-22)20-30(37-21-29(35-36-37)24-9-7-6-8-10-24)32-27-13-12-26(23(2)11-14-31(38)39-5)34(27,4)18-16-28(32)33;1-16-10-12-25(3)18(14-16)15-22(28-29-27)24-20-8-7-19(17(2)6-9-23(30)31-5)26(20,4)13-11-21(24)25;1-2-8-6-4-3-5-7-8;;/h6-10,21-23,25-28,30,32H,11-20H2,1-5H3;16-22,24H,6-15H2,1-5H3;1,3-7H;2*1H4/t22-,23-,25?,26-,27?,28?,30?,32?,33+,34-;16-,17-,18?,19-,20?,21?,22?,24?,25+,26-;;;/m11.../s1.
What are the key properties of ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?
ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 1095.66 g/mol, XLogP of 18.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethynylbenzene;methane;methyl (4R)-4-[(3R,7S,10S,13R,17R)-7-azido-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;methyl (4R)-4-[(3R,7S,10S,13R,17R)-3,10,13-trimethyl-7-(4-phenyltriazol-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 167659667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).