2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid

C33H55NO8S — CID 20835969

About 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid

2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid (PubChem CID 20835969) has the molecular formula C33H55NO8S and a molecular weight of 625.87 g/mol. Its IUPAC name is 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid
• PubChem CID: 20835969
• Molecular Formula: C33H55NO8S
• Molecular Weight: 625.87 g/mol
• Exact Mass: 625.36
• IUPAC Name: 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid
• SMILES: CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCCC(C)C)C(=O)NCCS(=O)(=O)O
• InChI: InChI=1S/C33H55NO8S/c1-19(2)9-8-10-22(30(38)34-15-16-43(39,40)41)28-24-17-26(37)29-31(5)13-12-25(36)20(3)23(31)11-14-32(29,6)33(24,7)18-27(28)42-21(4)35/h19-20,23-27,29,36-37H,8-18H2,1-7H3,(H,34,38)(H,39,40,41)/b28-22-/t20-,23-,24-,25+,26+,27+,29-,31-,32-,33-/m0/s1
• InChIKey: NXSXNIYZVGIODD-DIIUNULVSA-N
• XLogP: 4.67
• TPSA: 150.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.87
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid (CID 20835969) is 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid is CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCCC(C)C)C(=O)NCCS(=O)(=O)O.

What is the InChIKey of 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid?

The InChIKey is NXSXNIYZVGIODD-DIIUNULVSA-N. The full InChI is InChI=1S/C33H55NO8S/c1-19(2)9-8-10-22(30(38)34-15-16-43(39,40)41)28-24-17-26(37)29-31(5)13-12-25(36)20(3)23(31)11-14-32(29,6)33(24,7)18-27(28)42-21(4)35/h19-20,23-27,29,36-37H,8-18H2,1-7H3,(H,34,38)(H,39,40,41)/b28-22-/t20-,23-,24-,25+,26+,27+,29-,31-,32-,33-/m0/s1.

What are the key properties of 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid?

2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid has a molecular weight of 625.87 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,16R)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylheptanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 20835969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).