benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

C44H62FNO2 — CID 144944757

About benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate

benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 144944757) has the molecular formula C44H62FNO2 and a molecular weight of 655.98 g/mol. Its IUPAC name is benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• PubChem CID: 144944757
• Molecular Formula: C44H62FNO2
• Molecular Weight: 655.98 g/mol
• Exact Mass: 655.48
• IUPAC Name: benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate
• SMILES: C=C(C)[C@@H]1CCC2(N)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C44H62FNO2/c1-29(2)32-17-24-44(46)26-25-41(6)34(37(32)44)13-14-36-40(5)20-18-33(39(3,4)35(40)19-21-42(36,41)7)31-15-22-43(28-45,23-16-31)38(47)48-27-30-11-9-8-10-12-30/h8-12,15,18,32,34-37H,1,13-14,16-17,19-28,46H2,2-7H3/t32-,34?,35?,36?,37+,40-,41+,42+,43-,44?/m0/s1
• InChIKey: KYWRPCKKIAKOKX-MBIQQZQTSA-N
• XLogP: 10.70
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.98
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The IUPAC name of benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate (CID 144944757) is benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The canonical SMILES for benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is C=C(C)[C@@H]1CCC2(N)CC[C@]3(C)C(CCC4[C@@]5(C)CC=C(C6=CC[C@](CF)(C(=O)OCc7ccccc7)CC6)C(C)(C)C5CC[C@]43C)[C@@H]12.

What is the InChIKey of benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

The InChIKey is KYWRPCKKIAKOKX-MBIQQZQTSA-N. The full InChI is InChI=1S/C44H62FNO2/c1-29(2)32-17-24-44(46)26-25-41(6)34(37(32)44)13-14-36-40(5)20-18-33(39(3,4)35(40)19-21-42(36,41)7)31-15-22-43(28-45,23-16-31)38(47)48-27-30-11-9-8-10-12-30/h8-12,15,18,32,34-37H,1,13-14,16-17,19-28,46H2,2-7H3/t32-,34?,35?,36?,37+,40-,41+,42+,43-,44?/m0/s1.

What are the key properties of benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate?

benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 655.98 g/mol, XLogP of 10.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S)-4-[(1R,5aR,5bR,11aS,13bR)-3a-amino-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]-1-(fluoromethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 144944757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).