(2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C33H43N3O6 — CID 99570662

About (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 99570662) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• PubChem CID: 99570662
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
• SMILES: C[C@]12CC/C(=N/OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O
• InChI: InChI=1S/C33H43N3O6/c1-31-12-10-21(15-20(31)8-9-23-24-11-13-33(3,41)32(24,2)16-27(37)29(23)31)36-42-18-28(38)35-26(30(39)40)14-19-17-34-25-7-5-4-6-22(19)25/h4-7,15,17,23-24,26-27,29,34,37,41H,8-14,16,18H2,1-3H3,(H,35,38)(H,39,40)/b36-21-/t23-,24-,26-,27+,29+,31-,32-,33-/m0/s1
• InChIKey: JBTNOWZKLJGRBH-YRQLNXGISA-N
• XLogP: 4.34
• TPSA: 144.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The IUPAC name of (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 99570662) is (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is C[C@]12CC/C(=N/OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C)[C@H]1CC[C@]2(C)O.

What is the InChIKey of (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

The InChIKey is JBTNOWZKLJGRBH-YRQLNXGISA-N. The full InChI is InChI=1S/C33H43N3O6/c1-31-12-10-21(15-20(31)8-9-23-24-11-13-33(3,41)32(24,2)16-27(37)29(23)31)36-42-18-28(38)35-26(30(39)40)14-19-17-34-25-7-5-4-6-22(19)25/h4-7,15,17,23-24,26-27,29,34,37,41H,8-14,16,18H2,1-3H3,(H,35,38)(H,39,40)/b36-21-/t23-,24-,26-,27+,29+,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid?

(2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 577.72 g/mol, XLogP of 4.34, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(Z)-[(8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 99570662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).