(2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

C34H53NO6 — CID 118719570

About (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

(2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (PubChem CID 118719570) has the molecular formula C34H53NO6 and a molecular weight of 571.80 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 118719570
• Molecular Formula: C34H53NO6
• Molecular Weight: 571.80 g/mol
• Exact Mass: 571.39
• IUPAC Name: (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C34H53NO6/c1-8-40-27(37)19-41-29(38)34-16-11-22(21(2)3)28(34)23-9-10-25-30(4)14-13-26(35-39)31(5,20-36)24(30)12-15-33(25,7)32(23,6)17-18-34/h22-25,28,36,39H,2,8-20H2,1,3-7H3/b35-26+/t22-,23+,24+,25+,28+,30-,31-,32+,33+,34-/m0/s1
• InChIKey: PUUGQTAUIRJVNS-DEDYRYQWSA-N
• XLogP: 6.55
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.80
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate (CID 118719570) is (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(=O)OCC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is PUUGQTAUIRJVNS-DEDYRYQWSA-N. The full InChI is InChI=1S/C34H53NO6/c1-8-40-27(37)19-41-29(38)34-16-11-22(21(2)3)28(34)23-9-10-25-30(4)14-13-26(35-39)31(5,20-36)24(30)12-15-33(25,7)32(23,6)17-18-34/h22-25,28,36,39H,2,8-20H2,1,3-7H3/b35-26+/t22-,23+,24+,25+,28+,30-,31-,32+,33+,34-/m0/s1.

What are the key properties of (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate?

(2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 571.80 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxy-2-oxoethyl) (1R,3aS,5aR,5bR,7aR,8S,9E,11aR,11bR,13aR,13bR)-9-hydroxyimino-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 118719570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).