methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

C33H50N2O3S — CID 124904278

About methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate

methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (PubChem CID 124904278) has the molecular formula C33H50N2O3S and a molecular weight of 554.84 g/mol. Its IUPAC name is methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• PubChem CID: 124904278
• Molecular Formula: C33H50N2O3S
• Molecular Weight: 554.84 g/mol
• Exact Mass: 554.35
• IUPAC Name: methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate
• SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\NC(N)=S)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C33H50N2O3S/c1-19(2)21-11-14-33(27(37)38-8)16-15-31(6)22(25(21)33)9-10-24-30(5)17-20(18-35-28(34)39)26(36)29(3,4)23(30)12-13-32(24,31)7/h18,21-25H,1,9-17H2,2-8H3,(H3,34,35,39)/b20-18+/t21-,22+,23-,24+,25-,30-,31+,32+,33-/m0/s1
• InChIKey: MOWARHWKOOUHNL-UXMLDPKJSA-N
• XLogP: 6.71
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.84
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The IUPAC name of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate (CID 124904278) is methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate.

What is the SMILES notation for methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The canonical SMILES for methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\NC(N)=S)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

The InChIKey is MOWARHWKOOUHNL-UXMLDPKJSA-N. The full InChI is InChI=1S/C33H50N2O3S/c1-19(2)21-11-14-33(27(37)38-8)16-15-31(6)22(25(21)33)9-10-24-30(5)17-20(18-35-28(34)39)26(36)29(3,4)23(30)12-13-32(24,31)7/h18,21-25H,1,9-17H2,2-8H3,(H3,34,35,39)/b20-18+/t21-,22+,23-,24+,25-,30-,31+,32+,33-/m0/s1.

What are the key properties of methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate?

methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate has a molecular weight of 554.84 g/mol, XLogP of 6.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,3aS,5aR,5bR,7aR,10E,11aR,11bR,13aR,13bS)-10-[(carbamothioylamino)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate is sourced from PubChem (CID 124904278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).