tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate

C53H65N3O4 — CID 153286100

About tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate

tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate (PubChem CID 153286100) has the molecular formula C53H65N3O4 and a molecular weight of 808.12 g/mol. Its IUPAC name is tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
• PubChem CID: 153286100
• Molecular Formula: C53H65N3O4
• Molecular Weight: 808.12 g/mol
• Exact Mass: 807.50
• IUPAC Name: tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N(Cc6ccccc6)Cc6ccccc6)ccc5CC[C@@H]34)[C@@H]1CC2
• InChI: InChI=1S/C53H65N3O4/c1-49(2,3)60-48(59)54-40-24-20-38-22-26-44-50(4,42(38)32-40)28-14-30-52(44,6)46(57)55-47(58)53(7)31-15-29-51(5)43-33-41(25-21-39(43)23-27-45(51)53)56(34-36-16-10-8-11-17-36)35-37-18-12-9-13-19-37/h8-13,16-21,24-25,32-33,44-45H,14-15,22-23,26-31,34-35H2,1-7H3,(H,54,59)(H,55,57,58)/t44-,45-,50-,51-,52+,53+/m1/s1
• InChIKey: HYZAYVQPUSPMGK-PNIIQGBNSA-N
• XLogP: 11.60
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.12
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate (CID 153286100) is tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(N(Cc6ccccc6)Cc6ccccc6)ccc5CC[C@@H]34)[C@@H]1CC2.

What is the InChIKey of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The InChIKey is HYZAYVQPUSPMGK-PNIIQGBNSA-N. The full InChI is InChI=1S/C53H65N3O4/c1-49(2,3)60-48(59)54-40-24-20-38-22-26-44-50(4,42(38)32-40)28-14-30-52(44,6)46(57)55-47(58)53(7)31-15-29-51(5)43-33-41(25-21-39(43)23-27-45(51)53)56(34-36-16-10-8-11-17-36)35-37-18-12-9-13-19-37/h8-13,16-21,24-25,32-33,44-45H,14-15,22-23,26-31,34-35H2,1-7H3,(H,54,59)(H,55,57,58)/t44-,45-,50-,51-,52+,53+/m1/s1.

What are the key properties of tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate has a molecular weight of 808.12 g/mol, XLogP of 11.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-(dibenzylamino)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate is sourced from PubChem (CID 153286100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).