dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate

C46H74N2O5S — CID 130413859

About dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate

dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate (PubChem CID 130413859) has the molecular formula C46H74N2O5S and a molecular weight of 767.17 g/mol. Its IUPAC name is dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate.

Molecular Properties

• Compound Name: dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate
• PubChem CID: 130413859
• Molecular Formula: C46H74N2O5S
• Molecular Weight: 767.17 g/mol
• Exact Mass: 766.53
• IUPAC Name: dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate
• SMILES: CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(CC(C3=CCC4(C)C(CCC5(C)C6CCC7(NCCN8CCS(=O)CC8)CCC[C@@H]7C6CCC54)C3(C)C)C2)C1
• InChI: InChI=1S/C46H74N2O5S/c1-30(2)52-39(49)45(40(50)53-31(3)4)28-44(29-45)26-32(27-44)34-13-17-43(8)37(41(34,5)6)15-18-42(7)35-14-19-46(47-20-21-48-22-24-54(51)25-23-48)16-9-10-36(46)33(35)11-12-38(42)43/h13,30-33,35-38,47H,9-12,14-29H2,1-8H3/t33?,35?,36-,37?,38?,42?,43?,46?/m1/s1
• InChIKey: FERHKFPHPMCVJW-KCWOCFSRSA-N
• XLogP: 8.47
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.17
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate?

The IUPAC name of dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate (CID 130413859) is dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate.

What is the SMILES notation for dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate?

The canonical SMILES for dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate is CC(C)OC(=O)C1(C(=O)OC(C)C)CC2(CC(C3=CCC4(C)C(CCC5(C)C6CCC7(NCCN8CCS(=O)CC8)CCC[C@@H]7C6CCC54)C3(C)C)C2)C1.

What is the InChIKey of dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate?

The InChIKey is FERHKFPHPMCVJW-KCWOCFSRSA-N. The full InChI is InChI=1S/C46H74N2O5S/c1-30(2)52-39(49)45(40(50)53-31(3)4)28-44(29-45)26-32(27-44)34-13-17-43(8)37(41(34,5)6)15-18-42(7)35-14-19-46(47-20-21-48-22-24-54(51)25-23-48)16-9-10-36(46)33(35)11-12-38(42)43/h13,30-33,35-38,47H,9-12,14-29H2,1-8H3/t33?,35?,36-,37?,38?,42?,43?,46?/m1/s1.

What are the key properties of dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate?

dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate has a molecular weight of 767.17 g/mol, XLogP of 8.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dipropan-2-yl 6-[(13bR)-5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]spiro[3.3]heptane-2,2-dicarboxylate is sourced from PubChem (CID 130413859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).