9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C53H62N4O6 — CID 175611623

About 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 175611623) has the molecular formula C53H62N4O6 and a molecular weight of 851.10 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 175611623
• Molecular Formula: C53H62N4O6
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.47
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CN(C(=O)[C@@]1(C)CCCC2(C)c3cc(N)ccc3CCC21)C(=O)[C@@]1(C)CCCC2(C)c3cc(NC(=O)C(CO)NC(=O)OCC4c5ccccc5-c5ccccc54)ccc3CCC21
• InChI: InChI=1S/C53H62N4O6/c1-50-24-10-26-52(3,44(50)22-18-32-16-20-34(54)28-41(32)50)47(60)57(5)48(61)53(4)27-11-25-51(2)42-29-35(21-17-33(42)19-23-45(51)53)55-46(59)43(30-58)56-49(62)63-31-40-38-14-8-6-12-36(38)37-13-7-9-15-39(37)40/h6-9,12-17,20-21,28-29,40,43-45,58H,10-11,18-19,22-27,30-31,54H2,1-5H3,(H,55,59)(H,56,62)/t43?,44?,45?,50?,51?,52-,53-/m0/s1
• InChIKey: FHDRDVPKJJHRMU-YHAGJLJOSA-N
• XLogP: 8.81
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.10
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 175611623) is 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CN(C(=O)[C@@]1(C)CCCC2(C)c3cc(N)ccc3CCC21)C(=O)[C@@]1(C)CCCC2(C)c3cc(NC(=O)C(CO)NC(=O)OCC4c5ccccc5-c5ccccc54)ccc3CCC21.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is FHDRDVPKJJHRMU-YHAGJLJOSA-N. The full InChI is InChI=1S/C53H62N4O6/c1-50-24-10-26-52(3,44(50)22-18-32-16-20-34(54)28-41(32)50)47(60)57(5)48(61)53(4)27-11-25-51(2)42-29-35(21-17-33(42)19-23-45(51)53)55-46(59)43(30-58)56-49(62)63-31-40-38-14-8-6-12-36(38)37-13-7-9-15-39(37)40/h6-9,12-17,20-21,28-29,40,43-45,58H,10-11,18-19,22-27,30-31,54H2,1-5H3,(H,55,59)(H,56,62)/t43?,44?,45?,50?,51?,52-,53-/m0/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 851.10 g/mol, XLogP of 8.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[1-[[(8S)-8-[[(1S)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-methylcarbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175611623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).