methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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

C33H50N2O4 — CID 46397509

About methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 46397509) has the molecular formula C33H50N2O4 and a molecular weight of 538.77 g/mol. Its IUPAC name is methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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: 46397509
• Molecular Formula: C33H50N2O4
• Molecular Weight: 538.77 g/mol
• Exact Mass: 538.38
• IUPAC Name: methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)C/C(=C\NC(N)=O)C(=O)C(C)(C)C5CC[C@]43C)C12
• InChI: InChI=1S/C33H50N2O4/c1-19(2)21-11-14-33(27(37)39-8)16-15-31(6)22(25(21)33)9-10-24-30(5)17-20(18-35-28(34)38)26(36)29(3,4)23(30)12-13-32(24,31)7/h18,21-25H,1,9-17H2,2-8H3,(H3,34,35,38)/b20-18+/t21?,22?,23?,24?,25?,30-,31+,32+,33?/m0/s1
• InChIKey: JYLPMVGAHNRXDC-YGCHVJIVSA-N
• XLogP: 6.55
• TPSA: 98.49 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	538.77
LogP ≤ 5	6.55
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 46397509) is methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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)C1CCC2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)C/C(=C\NC(N)=O)C(=O)C(C)(C)C5CC[C@]43C)C12.

What is the InChIKey of methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 JYLPMVGAHNRXDC-YGCHVJIVSA-N. The full InChI is InChI=1S/C33H50N2O4/c1-19(2)21-11-14-33(27(37)39-8)16-15-31(6)22(25(21)33)9-10-24-30(5)17-20(18-35-28(34)38)26(36)29(3,4)23(30)12-13-32(24,31)7/h18,21-25H,1,9-17H2,2-8H3,(H3,34,35,38)/b20-18+/t21?,22?,23?,24?,25?,30-,31+,32+,33?/m0/s1.

What are the key properties of methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 538.77 g/mol, XLogP of 6.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5aR,5bR,10E,11aR)-10-[(carbamoylamino)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 46397509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).