tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate

C27H43NO2 — CID 163427341

About tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate

tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate (PubChem CID 163427341) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate
• PubChem CID: 163427341
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate
• SMILES: C=C(C)[C@H]1CCC2C3CC=C4C[C@H](NC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C27H43NO2/c1-17(2)21-10-11-22-20-9-8-18-16-19(28-24(29)30-25(3,4)5)12-14-26(18,6)23(20)13-15-27(21,22)7/h8,19-23H,1,9-16H2,2-7H3,(H,28,29)/t19-,20?,21-,22?,23?,26+,27-/m1/s1
• InChIKey: ANQWJCNUZDOREE-PAGZKWLKSA-N
• XLogP: 7.03
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate (CID 163427341) is tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate is C=C(C)[C@H]1CCC2C3CC=C4C[C@H](NC(=O)OC(C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate?

The InChIKey is ANQWJCNUZDOREE-PAGZKWLKSA-N. The full InChI is InChI=1S/C27H43NO2/c1-17(2)21-10-11-22-20-9-8-18-16-19(28-24(29)30-25(3,4)5)12-14-26(18,6)23(20)13-15-27(21,22)7/h8,19-23H,1,9-16H2,2-7H3,(H,28,29)/t19-,20?,21-,22?,23?,26+,27-/m1/s1.

What are the key properties of tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate?

tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate has a molecular weight of 413.65 g/mol, XLogP of 7.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,10R,13S,17R)-10,13-dimethyl-17-prop-1-en-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]carbamate is sourced from PubChem (CID 163427341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).