3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane

C44H76N2O5S — CID 145361810

About 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane

3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane (PubChem CID 145361810) has the molecular formula C44H76N2O5S and a molecular weight of 745.17 g/mol. Its IUPAC name is 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane.

Molecular Properties

• Compound Name: 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane
• PubChem CID: 145361810
• Molecular Formula: C44H76N2O5S
• Molecular Weight: 745.17 g/mol
• Exact Mass: 744.55
• IUPAC Name: 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane
• SMILES: CC.CC1C(C(=O)O)CC1C(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NCCN6CCS(=O)CC6)CCCC5C4CCC32)C1(C)C.CC1CC1
• InChI: InChI=1S/C38H62N2O5S.C4H8.C2H6/c1-24-26(33(41)42)23-27(24)34(43)45-32-12-15-37(5)30(35(32,2)3)11-14-36(4)28-10-16-38(39-17-18-40-19-21-46(44)22-20-40)13-6-7-29(38)25(28)8-9-31(36)37;1-4-2-3-4;1-2/h24-32,39H,6-23H2,1-5H3,(H,41,42);4H,2-3H2,1H3;1-2H3
• InChIKey: KKFGWQFAKWKEBI-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.17
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane?

The IUPAC name of 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane (CID 145361810) is 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane.

What is the SMILES notation for 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane?

The canonical SMILES for 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane is CC.CC1C(C(=O)O)CC1C(=O)OC1CCC2(C)C(CCC3(C)C4CCC5(NCCN6CCS(=O)CC6)CCCC5C4CCC32)C1(C)C.CC1CC1.

What is the InChIKey of 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane?

The InChIKey is KKFGWQFAKWKEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62N2O5S.C4H8.C2H6/c1-24-26(33(41)42)23-27(24)34(43)45-32-12-15-37(5)30(35(32,2)3)11-14-36(4)28-10-16-38(39-17-18-40-19-21-46(44)22-20-40)13-6-7-29(38)25(28)8-9-31(36)37;1-4-2-3-4;1-2/h24-32,39H,6-23H2,1-5H3,(H,41,42);4H,2-3H2,1H3;1-2H3.

What are the key properties of 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane?

3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane has a molecular weight of 745.17 g/mol, XLogP of 8.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5b,8,8,11a-tetramethyl-3a-[2-(1-oxo-1,4-thiazinan-4-yl)ethylamino]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2-methylcyclobutane-1-carboxylic acid;ethane;methylcyclopropane is sourced from PubChem (CID 145361810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).