(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid

C24H35NO5 — CID 58330157

IUPAC(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C24H35NO5/c1-5-22(2)12-9-16-15(14-22)7-8-18-23(16,3)10-6-11-24(18,4)21(30)25-17(20(28)29)13-19(26)27/h5,9,15,17-18H,1,6-8,10-14H2,2-4H3,(H,25,30)(H,26,27)(H,28,29)/t15-,17-,18-,22-,23-,24+/m0/s1
InChIKeyRIMNJFZLPMPDBU-XYBCAPHZSA-N
MW417.55 g/mol
LogP4.17
Rot. Bonds6

About (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid

(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid (PubChem CID 58330157) has the molecular formula C24H35NO5 and a molecular weight of 417.55 g/mol. Its IUPAC name is (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid
PubChem CID58330157
Molecular FormulaC24H35NO5
Molecular Weight417.55 g/mol
Exact Mass417.25
IUPAC Name(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCC[C@@]23C)C1
InChIInChI=1S/C24H35NO5/c1-5-22(2)12-9-16-15(14-22)7-8-18-23(16,3)10-6-11-24(18,4)21(30)25-17(20(28)29)13-19(26)27/h5,9,15,17-18H,1,6-8,10-14H2,2-4H3,(H,25,30)(H,26,27)(H,28,29)/t15-,17-,18-,22-,23-,24+/m0/s1
InChIKeyRIMNJFZLPMPDBU-XYBCAPHZSA-N
XLogP4.17
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid with MolForge

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Related Compounds

(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-one
CID 90833740
(1R,4aR,7S,8aS,10aS)-N-(1-adamantylmethyl)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxamide
CID 44559244
[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
3-[[(1S,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162998104
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane
CID 143402296
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol
CID 90886051
methyl (1R,4aR,7R,8aR,10aS)-7-(hydroxymethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10639446
(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbohydrazide
CID 101102224
(2S,4bR,8R)-2-ethenyl-2,4b,8-trimethyl-8-pentyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthrene
CID 59076768
[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 58330092

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid (CID 58330157) is (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid is C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)N[C@@H](CC(=O)O)C(=O)O)CCC[C@@]23C)C1.
What is the InChIKey of (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid?
The InChIKey is RIMNJFZLPMPDBU-XYBCAPHZSA-N. The full InChI is InChI=1S/C24H35NO5/c1-5-22(2)12-9-16-15(14-22)7-8-18-23(16,3)10-6-11-24(18,4)21(30)25-17(20(28)29)13-19(26)27/h5,9,15,17-18H,1,6-8,10-14H2,2-4H3,(H,25,30)(H,26,27)(H,28,29)/t15-,17-,18-,22-,23-,24+/m0/s1.
What are the key properties of (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid?
(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid has a molecular weight of 417.55 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid is sourced from PubChem (CID 58330157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).