benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate

C43H63NO3 — CID 155028694

About benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate

benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 155028694) has the molecular formula C43H63NO3 and a molecular weight of 641.98 g/mol. Its IUPAC name is benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 155028694
• Molecular Formula: C43H63NO3
• Molecular Weight: 641.98 g/mol
• Exact Mass: 641.48
• IUPAC Name: benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CC1C(C2=CCC(C(=O)OCc3ccccc3)CC2)=CC[C@@]2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCC(C)(C)O)CC[C@]21C
• InChI: InChI=1S/C43H63NO3/c1-29-33(31-14-16-32(17-15-31)38(45)47-27-30-11-8-7-9-12-30)20-23-40(4)34(29)21-24-42(6)37(40)19-18-35-36-13-10-22-43(36,26-25-41(35,42)5)44-28-39(2,3)46/h7-9,11-12,14,20,29,32,34-37,44,46H,10,13,15-19,21-28H2,1-6H3/t29?,32?,34?,35?,36-,37?,40+,41-,42?,43?/m1/s1
• InChIKey: OPNKSUAGMDABAR-ZIBZOYCBSA-N
• XLogP: 9.57
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.98
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate (CID 155028694) is benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate is CC1C(C2=CCC(C(=O)OCc3ccccc3)CC2)=CC[C@@]2(C)C1CCC1(C)C2CCC2[C@H]3CCCC3(NCC(C)(C)O)CC[C@]21C.

What is the InChIKey of benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is OPNKSUAGMDABAR-ZIBZOYCBSA-N. The full InChI is InChI=1S/C43H63NO3/c1-29-33(31-14-16-32(17-15-31)38(45)47-27-30-11-8-7-9-12-30)20-23-40(4)34(29)21-24-42(6)37(40)19-18-35-36-13-10-22-43(36,26-25-41(35,42)5)44-28-39(2,3)46/h7-9,11-12,14,20,29,32,34-37,44,46H,10,13,15-19,21-28H2,1-6H3/t29?,32?,34?,35?,36-,37?,40+,41-,42?,43?/m1/s1.

What are the key properties of benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 641.98 g/mol, XLogP of 9.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(5aR,11aS,13bR)-3a-[(2-hydroxy-2-methylpropyl)amino]-5a,5b,8,11a-tetramethyl-2,3,4,5,6,7,7a,8,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 155028694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).