benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate

C41H61NO6 — CID 142543443

About benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate

benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate (PubChem CID 142543443) has the molecular formula C41H61NO6 and a molecular weight of 663.94 g/mol. Its IUPAC name is benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate.

Molecular Properties

• Compound Name: benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
• PubChem CID: 142543443
• Molecular Formula: C41H61NO6
• Molecular Weight: 663.94 g/mol
• Exact Mass: 663.45
• IUPAC Name: benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate
• SMILES: CCOC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)C)CCC4(C(=O)NCC(=O)OCc4ccccc4)CC[C@]23C)[C@H]1C
• InChI: InChI=1S/C41H61NO6/c1-8-46-37(45)48-32-18-19-38(5)30(27(32)4)17-20-40(7)33(38)15-14-31-35-29(26(2)3)16-21-41(35,23-22-39(31,40)6)36(44)42-24-34(43)47-25-28-12-10-9-11-13-28/h9-13,26-27,29-33,35H,8,14-25H2,1-7H3,(H,42,44)/t27-,29?,30?,31?,32-,33?,35?,38+,39-,40-,41?/m1/s1
• InChIKey: QMLBIRBOXFOHHV-CJFUJXIOSA-N
• XLogP: 8.74
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.94
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate?

The IUPAC name of benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate (CID 142543443) is benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate.

What is the SMILES notation for benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate?

The canonical SMILES for benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate is CCOC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC2C4C(C(C)C)CCC4(C(=O)NCC(=O)OCc4ccccc4)CC[C@]23C)[C@H]1C.

What is the InChIKey of benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate?

The InChIKey is QMLBIRBOXFOHHV-CJFUJXIOSA-N. The full InChI is InChI=1S/C41H61NO6/c1-8-46-37(45)48-32-18-19-38(5)30(27(32)4)17-20-40(7)33(38)15-14-31-35-29(26(2)3)16-21-41(35,23-22-39(31,40)6)36(44)42-24-34(43)47-25-28-12-10-9-11-13-28/h9-13,26-27,29-33,35H,8,14-25H2,1-7H3,(H,42,44)/t27-,29?,30?,31?,32-,33?,35?,38+,39-,40-,41?/m1/s1.

What are the key properties of benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate?

benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate has a molecular weight of 663.94 g/mol, XLogP of 8.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[(5aR,5bR,8R,9R,11aS)-9-ethoxycarbonyloxy-5a,5b,8,11a-tetramethyl-1-propan-2-yl-2,3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carbonyl]amino]acetate is sourced from PubChem (CID 142543443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).