(1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid

C38H67NO5 — CID 70916857

About (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid

(1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid (PubChem CID 70916857) has the molecular formula C38H67NO5 and a molecular weight of 617.96 g/mol. Its IUPAC name is (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid
• PubChem CID: 70916857
• Molecular Formula: C38H67NO5
• Molecular Weight: 617.96 g/mol
• Exact Mass: 617.50
• IUPAC Name: (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid
• SMILES: CO[C@@H]1C[C@]2(CO)C3=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)(C(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@H]2C(C)(C)[C@H]1OC[C@](C)(N)C(C)(C)C
• InChI: InChI=1S/C38H67NO5/c1-23(2)24(3)34(9)18-19-35(10)25-14-15-28-33(7,8)30(44-22-37(12,39)32(4,5)6)27(43-13)20-38(28,21-40)26(25)16-17-36(35,11)29(34)31(41)42/h16,23-25,27-30,40H,14-15,17-22,39H2,1-13H3,(H,41,42)/t24?,25-,27+,28-,29+,30-,34+,35+,36-,37-,38-/m0/s1
• InChIKey: NNSLOOGRBSXIFP-QSVPRQQISA-N
• XLogP: 7.72
• TPSA: 102.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.96
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid?

The IUPAC name of (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid (CID 70916857) is (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid.

What is the SMILES notation for (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid?

The canonical SMILES for (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid is CO[C@@H]1C[C@]2(CO)C3=CC[C@@]4(C)[C@H](C(=O)O)[C@@](C)(C(C)C(C)C)CC[C@]4(C)[C@H]3CC[C@H]2C(C)(C)[C@H]1OC[C@](C)(N)C(C)(C)C.

What is the InChIKey of (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid?

The InChIKey is NNSLOOGRBSXIFP-QSVPRQQISA-N. The full InChI is InChI=1S/C38H67NO5/c1-23(2)24(3)34(9)18-19-35(10)25-14-15-28-33(7,8)30(44-22-37(12,39)32(4,5)6)27(43-13)20-38(28,21-40)26(25)16-17-36(35,11)29(34)31(41)42/h16,23-25,27-30,40H,14-15,17-22,39H2,1-13H3,(H,41,42)/t24?,25-,27+,28-,29+,30-,34+,35+,36-,37-,38-/m0/s1.

What are the key properties of (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid?

(1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid has a molecular weight of 617.96 g/mol, XLogP of 7.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4aR,4bR,6aR,8R,9R,10aR,12aS)-8-[(2R)-2-amino-2,3,3-trimethylbutoxy]-10a-(hydroxymethyl)-9-methoxy-2,4a,7,7,12a-pentamethyl-2-[(2R)-3-methylbutan-2-yl]-3,4,4b,5,6,6a,8,9,10,12-decahydro-1H-chrysene-1-carboxylic acid is sourced from PubChem (CID 70916857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).