[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid

C43H59N5O6 — CID 146242347

About [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid

[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid (PubChem CID 146242347) has the molecular formula C43H59N5O6 and a molecular weight of 741.97 g/mol. Its IUPAC name is [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid
• PubChem CID: 146242347
• Molecular Formula: C43H59N5O6
• Molecular Weight: 741.97 g/mol
• Exact Mass: 741.45
• IUPAC Name: [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)O)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C43H59N5O6/c1-24(2)34(44)36(50)45-25(3)35(49)46-28-14-10-26-12-16-32-40(4,30(26)22-28)18-8-20-42(32,6)37(51)48-38(52)43(7)21-9-19-41(5)31-23-29(47-39(53)54)15-11-27(31)13-17-33(41)43/h10-11,14-15,22-25,32-34,47H,8-9,12-13,16-21,44H2,1-7H3,(H,45,50)(H,46,49)(H,53,54)(H,48,51,52)/t25-,32+,33+,34-,40+,41+,42-,43-/m0/s1
• InChIKey: NFJQCQZFYFTNOC-ILXIHXGFSA-N
• XLogP: 6.57
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid?

The IUPAC name of [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid (CID 146242347) is [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid.

What is the SMILES notation for [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid?

The canonical SMILES for [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid is CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)O)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid?

The InChIKey is NFJQCQZFYFTNOC-ILXIHXGFSA-N. The full InChI is InChI=1S/C43H59N5O6/c1-24(2)34(44)36(50)45-25(3)35(49)46-28-14-10-26-12-16-32-40(4,30(26)22-28)18-8-20-42(32,6)37(51)48-38(52)43(7)21-9-19-41(5)31-23-29(47-39(53)54)15-11-27(31)13-17-33(41)43/h10-11,14-15,22-25,32-34,47H,8-9,12-13,16-21,44H2,1-7H3,(H,45,50)(H,46,49)(H,53,54)(H,48,51,52)/t25-,32+,33+,34-,40+,41+,42-,43-/m0/s1.

What are the key properties of [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid?

[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid has a molecular weight of 741.97 g/mol, XLogP of 6.57, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamic acid is sourced from PubChem (CID 146242347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).