tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate

C46H71NO4 — CID 126546293

About tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate

tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate (PubChem CID 126546293) has the molecular formula C46H71NO4 and a molecular weight of 702.08 g/mol. Its IUPAC name is tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
• PubChem CID: 126546293
• Molecular Formula: C46H71NO4
• Molecular Weight: 702.08 g/mol
• Exact Mass: 701.54
• IUPAC Name: tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate
• SMILES: CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)OC(C)(C)C)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNCC2CC2)CC1=O
• InChI: InChI=1S/C46H71NO4/c1-28(2)38-34(48)25-46(37(49)27-47-26-29-11-12-29)24-23-44(9)33(39(38)46)17-18-36-43(8)21-19-32(42(6,7)35(43)20-22-45(36,44)10)30-13-15-31(16-14-30)40(50)51-41(3,4)5/h13,19,28-29,31,33,35-37,47,49H,11-12,14-18,20-27H2,1-10H3/t31?,33-,35+,36-,37+,43+,44-,45-,46+/m1/s1
• InChIKey: HDHKJMYLAKMQBU-UPJOPTKVSA-N
• XLogP: 9.93
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.08
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The IUPAC name of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate (CID 126546293) is tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate is CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC=C(C6=CCC(C(=O)OC(C)(C)C)CC6)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CNCC2CC2)CC1=O.

What is the InChIKey of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

The InChIKey is HDHKJMYLAKMQBU-UPJOPTKVSA-N. The full InChI is InChI=1S/C46H71NO4/c1-28(2)38-34(48)25-46(37(49)27-47-26-29-11-12-29)24-23-44(9)33(39(38)46)17-18-36-43(8)21-19-32(42(6,7)35(43)20-22-45(36,44)10)30-13-15-31(16-14-30)40(50)51-41(3,4)5/h13,19,28-29,31,33,35-37,47,49H,11-12,14-18,20-27H2,1-10H3/t31?,33-,35+,36-,37+,43+,44-,45-,46+/m1/s1.

What are the key properties of tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate?

tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate has a molecular weight of 702.08 g/mol, XLogP of 9.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 126546293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).