9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate

C64H80N6O9 — CID 146242341

About 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 146242341) has the molecular formula C64H80N6O9 and a molecular weight of 1077.38 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate
• PubChem CID: 146242341
• Molecular Formula: C64H80N6O9
• Molecular Weight: 1077.38 g/mol
• Exact Mass: 1076.60
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate
• SMILES: CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)CNC(=O)OCC6c7ccccc7-c7ccccc76)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C64H80N6O9/c1-37(2)53(69-59(77)79-60(4,5)6)55(73)66-38(3)54(72)68-42-26-22-40-24-28-51-62(8,49(40)34-42)30-16-32-64(51,10)57(75)70-56(74)63(9)31-15-29-61(7)48-33-41(25-21-39(48)23-27-50(61)63)67-52(71)35-65-58(76)78-36-47-45-19-13-11-17-43(45)44-18-12-14-20-46(44)47/h11-14,17-22,25-26,33-34,37-38,47,50-51,53H,15-16,23-24,27-32,35-36H2,1-10H3,(H,65,76)(H,66,73)(H,67,71)(H,68,72)(H,69,77)(H,70,74,75)/t38?,50-,51-,53?,61-,62-,63+,64+/m1/s1
• InChIKey: LPUSWSQKZCDZAH-DETMZPGXSA-N
• XLogP: 10.52
• TPSA: 210.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.38
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate (CID 146242341) is 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate is CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(NC(=O)CNC(=O)OCC6c7ccccc7-c7ccccc76)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

The InChIKey is LPUSWSQKZCDZAH-DETMZPGXSA-N. The full InChI is InChI=1S/C64H80N6O9/c1-37(2)53(69-59(77)79-60(4,5)6)55(73)66-38(3)54(72)68-42-26-22-40-24-28-51-62(8,49(40)34-42)30-16-32-64(51,10)57(75)70-56(74)63(9)31-15-29-61(7)48-33-41(25-21-39(48)23-27-50(61)63)67-52(71)35-65-58(76)78-36-47-45-19-13-11-17-43(45)44-18-12-14-20-46(44)47/h11-14,17-22,25-26,33-34,37-38,47,50-51,53H,15-16,23-24,27-32,35-36H2,1-10H3,(H,65,76)(H,66,73)(H,67,71)(H,68,72)(H,69,77)(H,70,74,75)/t38?,50-,51-,53?,61-,62-,63+,64+/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 1077.38 g/mol, XLogP of 10.52, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-1,4a-dimethyl-6-[2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoylamino]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 146242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).