(4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid

C43H59N3O5 — CID 159645855

IUPAC(4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid
SMILESCC(C)C[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C43H59N3O5/c1-26(2)23-29(13-18-36(47)48)37(49)45-31-15-10-28-12-17-35-41(4,33(28)25-31)20-8-22-43(35,6)39(51)46-38(50)42(5)21-7-19-40(3)32-24-30(44)14-9-27(32)11-16-34(40)42/h9-10,14-15,24-26,29,34-35H,7-8,11-13,16-23,44H2,1-6H3,(H,45,49)(H,47,48)(H,46,50,51)/t29-,34-,35-,40-,41-,42+,43+/m1/s1
InChIKeyNJIGMIBBAKJMFP-ZMFIFREBSA-N
MW697.96 g/mol
LogP8.10
Rot. Bonds9

About (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid

(4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid (PubChem CID 159645855) has the molecular formula C43H59N3O5 and a molecular weight of 697.96 g/mol. Its IUPAC name is (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid.

Molecular Properties

Compound Name(4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid
PubChem CID159645855
Molecular FormulaC43H59N3O5
Molecular Weight697.96 g/mol
Exact Mass697.45
IUPAC Name(4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid
SMILESCC(C)C[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2
InChIInChI=1S/C43H59N3O5/c1-26(2)23-29(13-18-36(47)48)37(49)45-31-15-10-28-12-17-35-41(4,33(28)25-31)20-8-22-43(35,6)39(51)46-38(50)42(5)21-7-19-40(3)32-24-30(44)14-9-27(32)11-16-34(40)42/h9-10,14-15,24-26,29,34-35H,7-8,11-13,16-23,44H2,1-6H3,(H,45,49)(H,47,48)(H,46,50,51)/t29-,34-,35-,40-,41-,42+,43+/m1/s1
InChIKeyNJIGMIBBAKJMFP-ZMFIFREBSA-N
XLogP8.10
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.96
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid?
The IUPAC name of (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid (CID 159645855) is (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid.
What is the SMILES notation for (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid?
The canonical SMILES for (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid is CC(C)C[C@@H](CCC(=O)O)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N)ccc5CC[C@@H]34)[C@@H]1CC2.
What is the InChIKey of (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid?
The InChIKey is NJIGMIBBAKJMFP-ZMFIFREBSA-N. The full InChI is InChI=1S/C43H59N3O5/c1-26(2)23-29(13-18-36(47)48)37(49)45-31-15-10-28-12-17-35-41(4,33(28)25-31)20-8-22-43(35,6)39(51)46-38(50)42(5)21-7-19-40(3)32-24-30(44)14-9-27(32)11-16-34(40)42/h9-10,14-15,24-26,29,34-35H,7-8,11-13,16-23,44H2,1-6H3,(H,45,49)(H,47,48)(H,46,50,51)/t29-,34-,35-,40-,41-,42+,43+/m1/s1.
What are the key properties of (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid?
(4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid has a molecular weight of 697.96 g/mol, XLogP of 8.10, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-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]carbamoyl]-6-methylheptanoic acid is sourced from PubChem (CID 159645855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).