(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)

C64H101ClN2O2Y2-2 — CID 160954888

About (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium) (PubChem CID 160954888) has the molecular formula C64H101ClN2O2Y2-2 and a molecular weight of 1143.79 g/mol. Its IUPAC name is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium).

Molecular Properties

• Compound Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)
• PubChem CID: 160954888
• Molecular Formula: C64H101ClN2O2Y2-2
• Molecular Weight: 1143.79 g/mol
• Exact Mass: 1142.57
• IUPAC Name: (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)
• SMILES: C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C([CH2-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C([CH2-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(=O)Cl.[Y].[Y]
• InChI: InChI=1S/C32H50NO.C30H48N.C2H3ClO.2Y/c1-20(2)23-13-17-32(33-22(4)34)19-18-30(8)24(27(23)32)10-11-26-29(7)15-12-21(3)28(5,6)25(29)14-16-31(26,30)9;1-19(2)21-12-16-30(31)18-17-28(7)22(25(21)30)9-10-24-27(6)14-11-20(3)26(4,5)23(27)13-15-29(24,28)8;1-2(3)4;;/h12,23-27H,1,3,10-11,13-19H2,2,4-9H3,(H,33,34);11,21-25H,1,3,9-10,12-18,31H2,2,4-8H3;1H3;;/q2*-1;;;/t23-,24+,25-,26+,27+,29-,30+,31+,32-;21-,22+,23-,24+,25+,27-,28+,29+,30-;;;/m00.../s1
• InChIKey: YAFPUQKSDVAWNA-SUXKCAKISA-N
• XLogP: 16.40
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.79
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)?

The IUPAC name of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium) (CID 160954888) is (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium).

What is the SMILES notation for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)?

The canonical SMILES for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium) is C=C(C)[C@@H]1CC[C@]2(N)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C([CH2-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.C=C(C)[C@@H]1CC[C@]2(NC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C([CH2-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.CC(=O)Cl.[Y].[Y].

What is the InChIKey of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)?

The InChIKey is YAFPUQKSDVAWNA-SUXKCAKISA-N. The full InChI is InChI=1S/C32H50NO.C30H48N.C2H3ClO.2Y/c1-20(2)23-13-17-32(33-22(4)34)19-18-30(8)24(27(23)32)10-11-26-29(7)15-12-21(3)28(5,6)25(29)14-16-31(26,30)9;1-19(2)21-12-16-30(31)18-17-28(7)22(25(21)30)9-10-24-27(6)14-11-20(3)26(4,5)23(27)13-15-29(24,28)8;1-2(3)4;;/h12,23-27H,1,3,10-11,13-19H2,2,4-9H3,(H,33,34);11,21-25H,1,3,9-10,12-18,31H2,2,4-8H3;1H3;;/q2*-1;;;/t23-,24+,25-,26+,27+,29-,30+,31+,32-;21-,22+,23-,24+,25+,27-,28+,29+,30-;;;/m00.../s1.

What are the key properties of (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium)?

(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium) has a molecular weight of 1143.79 g/mol, XLogP of 16.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-amine;N-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-9-methanidyl-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-3a-yl]acetamide;acetyl chloride;bis(yttrium) is sourced from PubChem (CID 160954888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).