methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C29H46N4O4 — CID 10768152

IUPACmethyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NC(=O)NC(C)C)c(C(C)C)c(NC(=O)NC(C)C)c3CCC12
InChIInChI=1S/C29H46N4O4/c1-16(2)23-21(32-26(35)30-17(3)4)15-20-19(24(23)33-27(36)31-18(5)6)11-12-22-28(20,7)13-10-14-29(22,8)25(34)37-9/h15-18,22H,10-14H2,1-9H3,(H2,30,32,35)(H2,31,33,36)/t22?,28-,29-/m1/s1
InChIKeyDLFHUOKKZIVODU-GVYXLBKYSA-N
MW514.71 g/mol
LogP6.05
Rot. Bonds6

About methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 10768152) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID10768152
Molecular FormulaC29H46N4O4
Molecular Weight514.71 g/mol
Exact Mass514.35
IUPAC Namemethyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NC(=O)NC(C)C)c(C(C)C)c(NC(=O)NC(C)C)c3CCC12
InChIInChI=1S/C29H46N4O4/c1-16(2)23-21(32-26(35)30-17(3)4)15-20-19(24(23)33-27(36)31-18(5)6)11-12-22-28(20,7)13-10-14-29(22,8)25(34)37-9/h15-18,22H,10-14H2,1-9H3,(H2,30,32,35)(H2,31,33,36)/t22?,28-,29-/m1/s1
InChIKeyDLFHUOKKZIVODU-GVYXLBKYSA-N
XLogP6.05
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 10768152) is methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(NC(=O)NC(C)C)c(C(C)C)c(NC(=O)NC(C)C)c3CCC12.
What is the InChIKey of methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is DLFHUOKKZIVODU-GVYXLBKYSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-16(2)23-21(32-26(35)30-17(3)4)15-20-19(24(23)33-27(36)31-18(5)6)11-12-22-28(20,7)13-10-14-29(22,8)25(34)37-9/h15-18,22H,10-14H2,1-9H3,(H2,30,32,35)(H2,31,33,36)/t22?,28-,29-/m1/s1.
What are the key properties of methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 514.71 g/mol, XLogP of 6.05, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS)-1,4a-dimethyl-7-propan-2-yl-6,8-bis(propan-2-ylcarbamoylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 10768152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).