1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine

C40H59N — CID 18599438

IUPAC1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CNC[C@@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
InChIInChI=1S/C40H59N/c1-27(2)29-11-15-33-31(23-29)13-17-35-37(5,19-9-21-39(33,35)7)25-41-26-38(6)20-10-22-40(8)34-16-12-30(28(3)4)24-32(34)14-18-36(38)40/h11-12,15-16,23-24,27-28,35-36,41H,9-10,13-14,17-22,25-26H2,1-8H3/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyNVNHKKIPSYLUIE-OYEZVYLDSA-N
MW553.92 g/mol
LogP10.24
Rot. Bonds6

About 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine

1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine (PubChem CID 18599438) has the molecular formula C40H59N and a molecular weight of 553.92 g/mol. Its IUPAC name is 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
PubChem CID18599438
Molecular FormulaC40H59N
Molecular Weight553.92 g/mol
Exact Mass553.46
IUPAC Name1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CNC[C@@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C
InChIInChI=1S/C40H59N/c1-27(2)29-11-15-33-31(23-29)13-17-35-37(5,19-9-21-39(33,35)7)25-41-26-38(6)20-10-22-40(8)34-16-12-30(28(3)4)24-32(34)14-18-36(38)40/h11-12,15-16,23-24,27-28,35-36,41H,9-10,13-14,17-22,25-26H2,1-8H3/t35-,36-,37+,38+,39+,40+/m0/s1
InChIKeyNVNHKKIPSYLUIE-OYEZVYLDSA-N
XLogP10.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.92
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine?
The IUPAC name of 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine (CID 18599438) is 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine.
What is the SMILES notation for 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine?
The canonical SMILES for 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine is CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(CNC[C@@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C.
What is the InChIKey of 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine?
The InChIKey is NVNHKKIPSYLUIE-OYEZVYLDSA-N. The full InChI is InChI=1S/C40H59N/c1-27(2)29-11-15-33-31(23-29)13-17-35-37(5,19-9-21-39(33,35)7)25-41-26-38(6)20-10-22-40(8)34-16-12-30(28(3)4)24-32(34)14-18-36(38)40/h11-12,15-16,23-24,27-28,35-36,41H,9-10,13-14,17-22,25-26H2,1-8H3/t35-,36-,37+,38+,39+,40+/m0/s1.
What are the key properties of 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine?
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine has a molecular weight of 553.92 g/mol, XLogP of 10.24, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine is sourced from PubChem (CID 18599438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).