1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

C52H80N4O2 — CID 155511883

About 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 155511883) has the molecular formula C52H80N4O2 and a molecular weight of 793.24 g/mol. Its IUPAC name is 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

• Compound Name: 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
• PubChem CID: 155511883
• Molecular Formula: C52H80N4O2
• Molecular Weight: 793.24 g/mol
• Exact Mass: 792.63
• IUPAC Name: 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
• SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NCC3(C)CC(NC(=O)NC[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)CC(C)(C)C3)CCC[C@]21C
• InChI: InChI=1S/C52H80N4O2/c1-34(2)36-14-18-41-38(26-36)16-20-43-49(8,22-12-24-51(41,43)10)32-54-45(57)53-31-48(7)29-40(28-47(5,6)30-48)56-46(58)55-33-50(9)23-13-25-52(11)42-19-15-37(35(3)4)27-39(42)17-21-44(50)52/h14-15,18-19,26-27,34-35,40,43-44H,12-13,16-17,20-25,28-33H2,1-11H3,(H2,53,54,57)(H2,55,56,58)/t40?,43-,44-,48?,49-,50-,51+,52+/m0/s1
• InChIKey: ZPOCCSKBCIYLCR-MEONQFAMSA-N
• XLogP: 11.84
• TPSA: 82.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.24
LogP ≤ 5	11.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

The IUPAC name of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (CID 155511883) is 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

What is the SMILES notation for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

The canonical SMILES for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNC(=O)NCC3(C)CC(NC(=O)NC[C@]4(C)CCC[C@]5(C)c6ccc(C(C)C)cc6CC[C@@H]45)CC(C)(C)C3)CCC[C@]21C.

What is the InChIKey of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

The InChIKey is ZPOCCSKBCIYLCR-MEONQFAMSA-N. The full InChI is InChI=1S/C52H80N4O2/c1-34(2)36-14-18-41-38(26-36)16-20-43-49(8,22-12-24-51(41,43)10)32-54-45(57)53-31-48(7)29-40(28-47(5,6)30-48)56-46(58)55-33-50(9)23-13-25-52(11)42-19-15-37(35(3)4)27-39(42)17-21-44(50)52/h14-15,18-19,26-27,34-35,40,43-44H,12-13,16-17,20-25,28-33H2,1-11H3,(H2,53,54,57)(H2,55,56,58)/t40?,43-,44-,48?,49-,50-,51+,52+/m0/s1.

What are the key properties of 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?

1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 793.24 g/mol, XLogP of 11.84, 9 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-3-[3-[[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 155511883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).